Title: | quinclorac_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244354 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H5Cl2NO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C10 | 1.721538 |
Cl2 | C13 | 1.719555 |
O3 | C15 | 1.327712 |
O3 | H20 | 0.967115 |
O4 | C15 | 1.195030 |
N5 | C7 | 1.349292 |
N5 | C14 | 1.299100 |
C6 | C7 | 1.413294 |
C6 | C9 | 1.410859 |
C6 | C11 | 1.409181 |
C7 | C8 | 1.413863 |
C8 | C15 | 1.496042 |
C8 | C10 | 1.367148 |
C9 | C12 | 1.364071 |
C9 | H16 | 1.082480 |
C10 | C12 | 1.409507 |
C11 | C13 | 1.363264 |
C11 | H17 | 1.082438 |
C12 | H18 | 1.080840 |
C13 | C14 | 1.413435 |
C14 | H19 | 1.084604 |
Value | Units | |
---|---|---|
Total Energy | -1509.76138279 | Eh |
Nuclear Repulsion | 1128.32556076 | Eh |
Electronic Energy | -2638.08694355 | Eh |
One Electron Energy | -4314.30754974 | Eh |
Two Electron Energy | 1676.22060619 | Eh |
Potential Energy | -3015.89572397 | Eh |
Kinetic Energy | 1506.13434117 | Eh |
Virial Ratio | 2.00240818 | |
Dispersion correction | -0.008723332 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.27019 | -0.34472 | -0.61490 |
y | 1.87676 | -0.99148 | 0.88528 |
z | -1.06146 | 0.44265 | -0.61881 |
μ [Debye] | 3.15914 |
Total Energy | -1509.76138279 | Eh |
Nuclear Repulsion | 1128.32556076 | Eh |
Dispersion correction | -0.008723332 | Eh |