Title: | sulfosulfuron_CONF234_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/223540 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H18N6O7S2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C19 | 1.786966 |
S1 | C17 | 1.785276 |
S1 | O3 | 1.458763 |
S1 | O4 | 1.455689 |
S2 | C16 | 1.745654 |
S2 | N12 | 1.654834 |
S2 | O6 | 1.446444 |
S2 | O5 | 1.445983 |
O7 | C25 | 1.213804 |
O8 | C30 | 1.424215 |
O8 | C27 | 1.320305 |
O9 | C31 | 1.426275 |
O9 | C28 | 1.318750 |
N10 | C18 | 1.381401 |
N10 | C16 | 1.379713 |
N10 | C20 | 1.367668 |
N11 | C17 | 1.327606 |
N11 | C18 | 1.326686 |
N12 | C25 | 1.368000 |
N12 | H49 | 1.031218 |
N13 | C26 | 1.380210 |
N13 | C25 | 1.370989 |
N13 | H41 | 1.012451 |
N14 | C27 | 1.325497 |
N14 | C26 | 1.319237 |
N15 | C28 | 1.329993 |
N15 | C26 | 1.321297 |
C16 | C17 | 1.384027 |
C18 | C21 | 1.404341 |
C19 | C22 | 1.513742 |
C19 | H33 | 1.093936 |
C19 | H32 | 1.089812 |
C20 | C23 | 1.356129 |
C20 | H34 | 1.075132 |
C21 | C24 | 1.361989 |
C21 | H35 | 1.080730 |
C22 | H38 | 1.089430 |
C22 | H37 | 1.089361 |
C22 | H36 | 1.088217 |
C23 | C24 | 1.412665 |
C23 | H39 | 1.080261 |
C24 | H40 | 1.081152 |
C27 | C29 | 1.389738 |
C28 | C29 | 1.385379 |
C29 | H42 | 1.080482 |
C30 | H44 | 1.090359 |
C30 | H45 | 1.090180 |
C30 | H43 | 1.087078 |
C31 | H46 | 1.090439 |
C31 | H47 | 1.089853 |
C31 | H48 | 1.087102 |
CPCM Dielectric | -0.04775322Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -2272.21889808 | Eh |
Nuclear Repulsion | 3805.92111653 | Eh |
Electronic Energy | -6078.14001461 | Eh |
One Electron Energy | -10690.53258006 | Eh |
Two Electron Energy | 4612.39256545 | Eh |
Potential Energy | -4536.76600702 | Eh |
Kinetic Energy | 2264.54710894 | Eh |
Virial Ratio | 2.00338778 | |
Dispersion correction | -0.029915979 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.08835 | -3.85310 | -0.76475 |
y | -5.17466 | 5.92026 | 0.74560 |
z | 4.03620 | -4.52588 | -0.48968 |
μ [Debye] | 2.98654 |
Total Energy | -2272.21889808 | Eh |
CPCM Dielectric | -0.04775322 | Eh |
Nuclear Repulsion | 3805.92111653 | Eh |
Dispersion correction | -0.029915979 | Eh |