Title: | ethoxisulfuron_CONF1285_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225237 |
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 | 1.642989 |
S1 | O2 | 1.611567 |
S1 | O5 | 1.437377 |
S1 | O4 | 1.436606 |
O2 | C13 | 1.395061 |
O3 | C19 | 1.426236 |
O3 | C14 | 1.341175 |
O6 | C26 | 1.426425 |
O6 | C23 | 1.320734 |
O7 | C27 | 1.426100 |
O7 | C24 | 1.321127 |
O8 | C20 | 1.209235 |
N9 | C20 | 1.377406 |
N9 | H34 | 1.035349 |
N10 | C21 | 1.379757 |
N10 | C20 | 1.374325 |
N10 | H35 | 1.011735 |
N11 | C23 | 1.330711 |
N11 | C21 | 1.322536 |
N12 | C24 | 1.326448 |
N12 | C21 | 1.319222 |
C13 | C14 | 1.397455 |
C13 | C15 | 1.378181 |
C14 | C16 | 1.390982 |
C15 | C17 | 1.388767 |
C15 | H28 | 1.081847 |
C16 | C18 | 1.389734 |
C16 | H29 | 1.080992 |
C17 | C18 | 1.384903 |
C17 | H30 | 1.080783 |
C18 | H31 | 1.081658 |
C19 | C22 | 1.506888 |
C19 | H32 | 1.094195 |
C19 | H33 | 1.093851 |
C22 | H36 | 1.089643 |
C22 | H37 | 1.089346 |
C22 | H38 | 1.089284 |
C23 | C25 | 1.383315 |
C24 | C25 | 1.389959 |
C25 | H39 | 1.079906 |
C26 | H40 | 1.090193 |
C26 | H42 | 1.090025 |
C26 | H41 | 1.086122 |
C27 | H45 | 1.089544 |
C27 | H43 | 1.089171 |
C27 | H44 | 1.086241 |
CPCM Dielectric | -0.04601307Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1726.39112887 | Eh |
Nuclear Repulsion | 2924.51678396 | Eh |
Electronic Energy | -4650.90791283 | Eh |
One Electron Energy | -8181.80841912 | Eh |
Two Electron Energy | 3530.90050629 | Eh |
Potential Energy | -3446.48353437 | Eh |
Kinetic Energy | 1720.09240550 | Eh |
Virial Ratio | 2.00366185 | |
Dispersion correction | -0.026144211 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.18042 | 10.77621 | -3.40421 |
y | -12.98953 | 10.93974 | -2.04979 |
z | -7.28806 | 6.63503 | -0.65303 |
μ [Debye] | 10.23583 |
Total Energy | -1726.39112887 | Eh |
CPCM Dielectric | -0.04601307 | Eh |
Nuclear Repulsion | 2924.51678396 | Eh |
Dispersion correction | -0.026144211 | Eh |