Title: | prosulfuron_CONF440_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/224037 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H16F3N5O4S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C16 | 1.776021 |
S1 | N9 | 1.674630 |
S1 | O6 | 1.450601 |
S1 | O5 | 1.446428 |
F2 | C20 | 1.343125 |
F3 | C20 | 1.342106 |
F4 | C20 | 1.343807 |
O7 | C23 | 1.210862 |
O8 | C28 | 1.427102 |
O8 | C26 | 1.309869 |
N9 | C23 | 1.363147 |
N9 | H37 | 1.029553 |
N10 | C23 | 1.382046 |
N10 | C24 | 1.366148 |
N10 | H38 | 1.012338 |
N11 | C25 | 1.334767 |
N11 | C24 | 1.323373 |
N12 | C24 | 1.325576 |
N12 | C26 | 1.317963 |
N13 | C26 | 1.330434 |
N13 | C25 | 1.318049 |
C14 | C15 | 1.507366 |
C14 | C16 | 1.399677 |
C14 | C18 | 1.396221 |
C15 | C17 | 1.531341 |
C15 | H30 | 1.090486 |
C15 | H29 | 1.086298 |
C16 | C19 | 1.394897 |
C17 | C20 | 1.502557 |
C17 | H32 | 1.091946 |
C17 | H31 | 1.089609 |
C18 | C21 | 1.382689 |
C18 | H33 | 1.082604 |
C19 | C22 | 1.380790 |
C19 | H34 | 1.082026 |
C21 | C22 | 1.386833 |
C21 | H35 | 1.082028 |
C22 | H36 | 1.081253 |
C25 | C27 | 1.485838 |
C27 | H40 | 1.092643 |
C27 | H41 | 1.088293 |
C27 | H39 | 1.087161 |
C28 | H43 | 1.089722 |
C28 | H42 | 1.089671 |
C28 | H44 | 1.086448 |
CPCM Dielectric | -0.03769944Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1853.88770370 | Eh |
Nuclear Repulsion | 2953.05022887 | Eh |
Electronic Energy | -4806.93793256 | Eh |
One Electron Energy | -8418.72378022 | Eh |
Two Electron Energy | 3611.78584766 | Eh |
Potential Energy | -3701.28379195 | Eh |
Kinetic Energy | 1847.39608825 | Eh |
Virial Ratio | 2.00351393 | |
Dispersion correction | -0.023319449 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -29.21771 | 27.05755 | -2.16016 |
y | 11.31817 | -9.95794 | 1.36023 |
z | -6.44678 | 4.35214 | -2.09464 |
μ [Debye] | 8.39333 |
Total Energy | -1853.8877037 | Eh |
CPCM Dielectric | -0.03769944 | Eh |
Nuclear Repulsion | 2953.05022887 | Eh |
Dispersion correction | -0.023319449 | Eh |