Title: | ethoxisulfuron_CONF1337_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225426 |
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 | 1.642209 |
S1 | O2 | 1.612260 |
S1 | O4 | 1.438080 |
S1 | O5 | 1.437002 |
O2 | C13 | 1.395476 |
O3 | C19 | 1.427184 |
O3 | C14 | 1.342321 |
O6 | C26 | 1.426707 |
O6 | C23 | 1.320896 |
O7 | C27 | 1.426491 |
O7 | C24 | 1.321172 |
O8 | C20 | 1.208935 |
N9 | C20 | 1.380229 |
N9 | H34 | 1.036793 |
N10 | C21 | 1.380101 |
N10 | C20 | 1.374206 |
N10 | H35 | 1.011961 |
N11 | C23 | 1.330285 |
N11 | C21 | 1.322066 |
N12 | C24 | 1.326892 |
N12 | C21 | 1.319273 |
C13 | C14 | 1.397835 |
C13 | C15 | 1.378727 |
C14 | C16 | 1.391475 |
C15 | C17 | 1.388050 |
C15 | H28 | 1.081723 |
C16 | C18 | 1.388996 |
C16 | H29 | 1.080725 |
C17 | C18 | 1.385346 |
C17 | H30 | 1.080786 |
C18 | H31 | 1.081634 |
C19 | C22 | 1.512356 |
C19 | H32 | 1.093163 |
C19 | H33 | 1.089299 |
C22 | H37 | 1.090029 |
C22 | H36 | 1.089823 |
C22 | H38 | 1.089552 |
C23 | C25 | 1.383327 |
C24 | C25 | 1.390110 |
C25 | H39 | 1.079874 |
C26 | H41 | 1.090302 |
C26 | H42 | 1.089917 |
C26 | H40 | 1.086146 |
C27 | H44 | 1.089373 |
C27 | H43 | 1.089245 |
C27 | H45 | 1.086225 |
CPCM Dielectric | -0.04712231Eh |
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 | -1726.38928584 | Eh |
Nuclear Repulsion | 2934.17246129 | Eh |
Electronic Energy | -4660.56174713 | Eh |
One Electron Energy | -8200.95430621 | Eh |
Two Electron Energy | 3540.39255908 | Eh |
Potential Energy | -3446.47708994 | Eh |
Kinetic Energy | 1720.08780410 | Eh |
Virial Ratio | 2.00366347 | |
Dispersion correction | -0.026214998 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.59339 | 4.83783 | -2.75556 |
y | -20.31034 | 17.33586 | -2.97448 |
z | 4.37041 | -3.05564 | 1.31477 |
μ [Debye] | 10.83452 |
Total Energy | -1726.38928584 | Eh |
CPCM Dielectric | -0.04712231 | Eh |
Nuclear Repulsion | 2934.17246129 | Eh |
Dispersion correction | -0.026214998 | Eh |