Title: | ethoxisulfuron_CONF1548_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225554 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H18N4O7S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | N9 | 1.645102 |
S1 | O2 | 1.616888 |
S1 | O4 | 1.439279 |
S1 | O5 | 1.432944 |
O2 | C13 | 1.386151 |
O3 | C19 | 1.430117 |
O3 | C14 | 1.350638 |
O6 | C26 | 1.425961 |
O6 | C23 | 1.318675 |
O7 | C27 | 1.424791 |
O7 | C24 | 1.319216 |
O8 | C20 | 1.208480 |
N9 | C20 | 1.376032 |
N9 | H34 | 1.032841 |
N10 | C21 | 1.378797 |
N10 | C20 | 1.375759 |
N10 | H35 | 1.011961 |
N11 | C23 | 1.330017 |
N11 | C21 | 1.322175 |
N12 | C24 | 1.325921 |
N12 | C21 | 1.319073 |
C13 | C14 | 1.391724 |
C13 | C15 | 1.382839 |
C14 | C16 | 1.390141 |
C15 | C17 | 1.386237 |
C15 | H28 | 1.082593 |
C16 | C18 | 1.386699 |
C16 | H29 | 1.082584 |
C17 | C18 | 1.388018 |
C17 | H30 | 1.081336 |
C18 | H31 | 1.081863 |
C19 | C22 | 1.511274 |
C19 | H33 | 1.093733 |
C19 | H32 | 1.089090 |
C22 | H36 | 1.091132 |
C22 | H38 | 1.090699 |
C22 | H37 | 1.090652 |
C23 | C25 | 1.384549 |
C24 | C25 | 1.390567 |
C25 | H39 | 1.080259 |
C26 | H42 | 1.090763 |
C26 | H41 | 1.090549 |
C26 | H40 | 1.086738 |
C27 | H45 | 1.090309 |
C27 | H44 | 1.089989 |
C27 | H43 | 1.086886 |
CPCM Dielectric | -0.03784292Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
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 | -1726.38878649 | Eh |
Nuclear Repulsion | 2939.32688268 | Eh |
Electronic Energy | -4665.71566917 | Eh |
One Electron Energy | -8210.92102010 | Eh |
Two Electron Energy | 3545.20535094 | Eh |
Potential Energy | -3446.51126723 | Eh |
Kinetic Energy | 1720.12248074 | Eh |
Virial Ratio | 2.00364294 | |
Dispersion correction | -0.027130769 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.51648 | 6.22245 | -2.29403 |
y | -18.30374 | 15.09783 | -3.20591 |
z | -1.64000 | 2.47573 | 0.83573 |
μ [Debye] | 10.24281 |
Total Energy | -1726.38878649 | Eh |
CPCM Dielectric | -0.03784292 | Eh |
Nuclear Repulsion | 2939.32688268 | Eh |
Dispersion correction | -0.027130769 | Eh |