Atom type | Description | V j (Ã…3) | O i max (Ã…3) | S i (kcal/molÃ…3) | P i (kcal/molÃ…3) |
---|---|---|---|---|---|
C.3_4 | sp3 carbon with 4 substituents | 6.342 | 316.5 | 0.310 | −0.905 |
C.3_3 | sp3 carbon with 3 substituents | 7.977 | 321.4 | 0.302 | −1.432 |
C.3_2 | sp3 carbon with 2 substituents | 9.365 | 334.2 | 0.270 | −2.055 |
C.3_1 | sp3 carbon with 1 substituent | 11.341 | 343.0 | 1.937 | −3.095 |
C.2_3 | sp2 carbon with 3 substituents | 8.571 | 322.3 | −0.429 | −1.397 |
C.2_2 | sp2 carbon with 2 substituents | 9.365 | 338.2 | 1.914 | −2.476 |
C.2_1 | sp2 carbon with 1 substituent | 10.952 | 352.5 | −1.381 | −3.846 |
C.1_2 | sp carbon with 2 substituents | 8.968 | 325.3 | −0.730 | −3.201 |
C.1_1 | sp carbon with 1 substituent | 17.698 | 342.8 | 1.857 | −3.286 |
C.ar_3 | aromatic carbon with 3 substituents | 7.342 | 346.9 | 1.324 | −3.095 |
C.ar_2 | aromatic carbon with 2 substituents | 9.762 | 354.2 | 0.032 | −3.787 |
N.3_3 | sp3 nitrogen with 3 substituents | 6.587 | 314.5 | −9.680 | 20.746 |
N.3_2 | sp3 nitrogen with 2 substituents | 7.853 | 327.3 | −15.984 | 19.305 |
N.3_1 | sp3 nitrogen with 1 substituent | 10.952 | 341.5 | −16.776 | 10.095 |
N.2 | sp2 nitrogen | 8.275 | 328.7 | −8.079 | 5.643 |
N.1 | sp nitrogen | 10.952 | 364.3 | −8.540 | 9.968 |
N.am_3 | amidic nitrogen with 3 substituents | 6.164 | 348.2 | −10.619 | 7.286 |
N.am_2 | amidic nitrogen with 2 substituents | 8.653 | 356.2 | −12.571 | 16.220 |
N.am_1 | amidic nitrogen with 1 substituent | 11.349 | 368.3 | −20.952 | 20.048 |
N.ar | aromatic nitrogen | 8.243 | 338.3 | −7.937 | 8.397 |
N.pl3_3 | planar nitrogen with 3 substituents | 6.984 | 321.8 | −1.587 | 5.873 |
N.pl3_2 | planar nitrogen with 2 substituents | 8.245 | 330.6 | −14.021 | 9.143 |
N.pl3_1 | planar nitrogen with 1 substituent | 10.556 | 338.4 | −14.571 | 9.422 |
O.3_2 | sp3 oxygen with 2 substituents | 6.532 | 363.8 | −7.831 | 9.571 |
O.3_1 | sp3 oxygen with 1 substituent | 5.397 | 371.6 | −15.089 | 12.857 |
O.2 | sp2 oxygen | 7.833 | 344.3 | −5.032 | 4.873 |
S.3 | sp3 sulfur | 16.896 | 340.6 | −1.905 | −2.307 |
S.2 | sp2 sulfur | 17.143 | 348.3 | 1.190 | 9.397 |
S.O | sulfoxide sulfur | 13.810 | 345.2 | −5.857 | 1.381 |
S.O2 | sulfone sulfur | 11.905 | 338.2 | 4.315 | 3.984 |
P | phosphorine | 10.029 | 330.2 | 5.286 | −17.857 |
F | fluorine | 8.454 | 326.0 | 1.365 | −2.303 |
Cl | chlorine | 16.905 | 326.3 | 0.435 | −2.937 |
Br | bromine | 22.460 | 330.4 | 0.185 | −5.073 |
H.C | hydrogen bonded to carbon | 2.714 | 366.4 | −0.476 | −6.048 |
H.N | hydrogen bonded to nitrogen | 1.786 | 364.8 | 4.730 | −17.863 |
H.O | hydrogen bonded to oxygen | 5.571 | 362.1 | 6.524 | −22.032 |