Title: | bensulfuron_CONF509_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/227665 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C16H18N4O7S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C13 | 1.792616 |
S1 | N9 | 1.667075 |
S1 | O2 | 1.453258 |
S1 | O3 | 1.450247 |
O4 | C26 | 1.429274 |
O4 | C20 | 1.319844 |
O5 | C20 | 1.208831 |
O6 | C21 | 1.215137 |
O7 | C27 | 1.425843 |
O7 | C23 | 1.322150 |
O8 | C28 | 1.425487 |
O8 | C24 | 1.321985 |
N9 | C21 | 1.367106 |
N9 | H32 | 1.029401 |
N10 | C22 | 1.380481 |
N10 | C21 | 1.373723 |
N10 | H36 | 1.011511 |
N11 | C23 | 1.329467 |
N11 | C22 | 1.321871 |
N12 | C24 | 1.325982 |
N12 | C22 | 1.319941 |
C13 | C14 | 1.495461 |
C13 | H29 | 1.090073 |
C13 | H30 | 1.089227 |
C14 | C15 | 1.400611 |
C14 | C16 | 1.390555 |
C15 | C20 | 1.488857 |
C15 | C17 | 1.392422 |
C16 | C18 | 1.386054 |
C16 | H31 | 1.082805 |
C17 | C19 | 1.385828 |
C17 | H33 | 1.081248 |
C18 | C19 | 1.385432 |
C18 | H34 | 1.081495 |
C19 | H35 | 1.081313 |
C23 | C25 | 1.383348 |
C24 | C25 | 1.389841 |
C25 | H37 | 1.079985 |
C26 | H38 | 1.089606 |
C26 | H40 | 1.089317 |
C26 | H39 | 1.085686 |
C27 | H43 | 1.090293 |
C27 | H41 | 1.090134 |
C27 | H42 | 1.086273 |
C28 | H46 | 1.089446 |
C28 | H45 | 1.089379 |
C28 | H44 | 1.086342 |
CPCM Dielectric | -0.05109082Eh |
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 | -1764.53226549 | Eh |
Nuclear Repulsion | 2993.96486278 | Eh |
Electronic Energy | -4758.49712827 | Eh |
One Electron Energy | -8371.56829168 | Eh |
Two Electron Energy | 3613.07116341 | Eh |
Potential Energy | -3522.65468875 | Eh |
Kinetic Energy | 1758.12242327 | Eh |
Virial Ratio | 2.00364585 | |
Dispersion correction | -0.025779995 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -4.64423 | 2.55147 | -2.09275 |
y | 10.21463 | -6.75804 | 3.45659 |
z | -2.73705 | 3.55552 | 0.81847 |
μ [Debye] | 10.47935 |
Total Energy | -1764.53226549 | Eh |
CPCM Dielectric | -0.05109082 | Eh |
Nuclear Repulsion | 2993.96486278 | Eh |
Dispersion correction | -0.025779995 | Eh |