Title: | azimsulfuron_CONF49_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/227898 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C13H16N10O5S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C17 | 1.754799 |
S1 | N8 | 1.652671 |
S1 | O3 | 1.447002 |
S1 | O2 | 1.444481 |
O4 | C22 | 1.214193 |
O5 | C28 | 1.426556 |
O5 | C25 | 1.321259 |
O6 | C29 | 1.426186 |
O6 | C26 | 1.322580 |
N7 | C21 | 1.451884 |
N7 | C17 | 1.351376 |
N7 | N9 | 1.320190 |
N8 | C22 | 1.370810 |
N8 | H31 | 1.030920 |
N9 | C19 | 1.317825 |
N10 | C20 | 1.316837 |
N10 | N12 | 1.305382 |
N11 | C20 | 1.342458 |
N11 | N14 | 1.291122 |
N12 | C24 | 1.445205 |
N12 | N14 | 1.299390 |
N13 | C23 | 1.380387 |
N13 | C22 | 1.371370 |
N13 | H45 | 1.011728 |
N15 | C25 | 1.326178 |
N15 | C23 | 1.319248 |
N16 | C26 | 1.328892 |
N16 | C23 | 1.321142 |
C17 | C18 | 1.386458 |
C18 | C20 | 1.444400 |
C18 | C19 | 1.398646 |
C19 | H30 | 1.077899 |
C21 | H32 | 1.086206 |
C21 | H33 | 1.084753 |
C21 | H34 | 1.084150 |
C24 | H37 | 1.086325 |
C24 | H35 | 1.085948 |
C24 | H36 | 1.084172 |
C25 | C27 | 1.390702 |
C26 | C27 | 1.383258 |
C27 | H38 | 1.079995 |
C28 | H41 | 1.089378 |
C28 | H39 | 1.089256 |
C28 | H40 | 1.086196 |
C29 | H43 | 1.090600 |
C29 | H42 | 1.089866 |
C29 | H44 | 1.085970 |
CPCM Dielectric | -0.04747663Eh |
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 | -1826.99200389 | Eh |
Nuclear Repulsion | 3244.36431512 | Eh |
Electronic Energy | -5071.35631900 | Eh |
One Electron Energy | -8952.47432916 | Eh |
Two Electron Energy | 3881.11801016 | Eh |
Potential Energy | -3647.56840754 | Eh |
Kinetic Energy | 1820.57640366 | Eh |
Virial Ratio | 2.00352394 | |
Dispersion correction | -0.027500162 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 13.85550 | -9.90064 | 3.95486 |
y | -0.15461 | -0.07291 | -0.22753 |
z | 0.58774 | -0.39129 | 0.19645 |
μ [Debye] | 10.08145 |
Total Energy | -1826.99200389 | Eh |
CPCM Dielectric | -0.04747663 | Eh |
Nuclear Repulsion | 3244.36431512 | Eh |
Dispersion correction | -0.027500162 | Eh |