Title: | acifluorfen_CONF6_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291939 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H7ClF3NO5 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.715291 |
F2 | C23 | 1.337336 |
F3 | C23 | 1.335258 |
F4 | C23 | 1.334691 |
O5 | C11 | 1.357682 |
O5 | C12 | 1.353692 |
O6 | C24 | 1.328674 |
O6 | H31 | 0.967029 |
O7 | C24 | 1.195195 |
O8 | N10 | 1.205619 |
O9 | N10 | 1.206387 |
N10 | C16 | 1.455046 |
C11 | C17 | 1.389890 |
C11 | C18 | 1.387292 |
C12 | C15 | 1.390060 |
C12 | C21 | 1.388511 |
C13 | C23 | 1.500310 |
C13 | C20 | 1.389307 |
C13 | C19 | 1.386341 |
C14 | C24 | 1.497663 |
C14 | C16 | 1.391707 |
C14 | C15 | 1.382470 |
C15 | H25 | 1.082034 |
C16 | C22 | 1.382997 |
C17 | C19 | 1.385038 |
C18 | C20 | 1.382650 |
C18 | H26 | 1.082395 |
C19 | H27 | 1.081051 |
C20 | H28 | 1.081002 |
C21 | C22 | 1.383017 |
C21 | H29 | 1.081564 |
C22 | H30 | 1.080478 |
Value | Units | |
---|---|---|
Total Energy | -1728.39131264 | Eh |
Nuclear Repulsion | 2137.39650180 | Eh |
Electronic Energy | -3865.78781443 | Eh |
One Electron Energy | -6623.57197174 | Eh |
Two Electron Energy | 2757.78415731 | Eh |
Potential Energy | -3451.63413783 | Eh |
Kinetic Energy | 1723.24282519 | Eh |
Virial Ratio | 2.00298767 | |
Dispersion correction | -0.014820757 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.70167 | -21.69009 | -0.98842 |
y | 3.06257 | -2.81112 | 0.25146 |
z | 5.79225 | -5.12038 | 0.67187 |
μ [Debye] | 3.10435 |
Total Energy | -1728.39131264 | Eh |
Nuclear Repulsion | 2137.3965018 | Eh |
Dispersion correction | -0.014820757 | Eh |