Title: | cinosulfuron_CONF255_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/225971 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H19N5O7S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C14 | 1.758918 |
S1 | N9 | 1.663696 |
S1 | O3 | 1.451945 |
S1 | O4 | 1.449907 |
O2 | C18 | 1.426048 |
O2 | C15 | 1.336336 |
O5 | C24 | 1.408862 |
O5 | C21 | 1.405418 |
O6 | C22 | 1.211866 |
O7 | C27 | 1.431317 |
O7 | C25 | 1.308712 |
O8 | C28 | 1.428903 |
O8 | C26 | 1.310102 |
N9 | C22 | 1.363303 |
N9 | H31 | 1.028233 |
N10 | C22 | 1.383065 |
N10 | C23 | 1.367323 |
N10 | H38 | 1.012223 |
N11 | C26 | 1.329428 |
N11 | C23 | 1.318026 |
N12 | C23 | 1.329479 |
N12 | C25 | 1.321724 |
N13 | C25 | 1.322818 |
N13 | C26 | 1.321019 |
C14 | C15 | 1.402945 |
C14 | C16 | 1.388573 |
C15 | C17 | 1.393358 |
C16 | C19 | 1.383041 |
C16 | H29 | 1.080497 |
C17 | C20 | 1.386024 |
C17 | H30 | 1.080374 |
C18 | C21 | 1.501912 |
C18 | H32 | 1.093781 |
C18 | H33 | 1.093237 |
C19 | C20 | 1.386613 |
C19 | H34 | 1.080461 |
C20 | H35 | 1.081572 |
C21 | H36 | 1.098972 |
C21 | H37 | 1.097805 |
C24 | H40 | 1.095983 |
C24 | H39 | 1.095120 |
C24 | H41 | 1.089125 |
C27 | H44 | 1.089580 |
C27 | H42 | 1.089096 |
C27 | H43 | 1.085731 |
C28 | H45 | 1.088820 |
C28 | H47 | 1.088728 |
C28 | H46 | 1.085852 |
CPCM Dielectric | -0.05939182Eh |
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 | -1781.75442942 | Eh |
Nuclear Repulsion | 3125.92012279 | Eh |
Electronic Energy | -4907.67455221 | Eh |
One Electron Energy | -8658.91394729 | Eh |
Two Electron Energy | 3751.23939508 | Eh |
Potential Energy | -3557.04758646 | Eh |
Kinetic Energy | 1775.29315704 | Eh |
Virial Ratio | 2.00363955 | |
Dispersion correction | -0.028234019 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 11.73536 | -9.33333 | 2.40203 |
y | 14.55150 | -11.05945 | 3.49205 |
z | 14.85311 | -13.64893 | 1.20417 |
μ [Debye] | 11.19955 |
Total Energy | -1781.75442942 | Eh |
CPCM Dielectric | -0.05939182 | Eh |
Nuclear Repulsion | 3125.92012279 | Eh |
Dispersion correction | -0.028234019 | Eh |