GENERAL INFO
| Title: | Azinphos-methyl_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387359 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C10H12N3O3PS2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P3 | 2.079185 |
| S1 | C11 | 1.835700 |
| S2 | P3 | 1.921487 |
| P3 | O4 | 1.604990 |
| P3 | O5 | 1.594862 |
| O4 | C18 | 1.429417 |
| O5 | C19 | 1.436239 |
| O6 | C12 | 1.213986 |
| N7 | N8 | 1.346268 |
| N7 | C12 | 1.385758 |
| N7 | C11 | 1.437426 |
| N8 | N9 | 1.243593 |
| N9 | C13 | 1.381739 |
| C10 | C14 | 1.394586 |
| C10 | C12 | 1.449770 |
| C10 | C13 | 1.395089 |
| C11 | H20 | 1.088897 |
| C11 | H21 | 1.085732 |
| C13 | C15 | 1.396325 |
| C14 | H22 | 1.081767 |
| C14 | C16 | 1.378769 |
| C15 | C17 | 1.377592 |
| C15 | H23 | 1.082087 |
| C16 | H24 | 1.081723 |
| C16 | C17 | 1.399055 |
| C17 | H25 | 1.081954 |
| C18 | H26 | 1.087195 |
| C18 | H27 | 1.090315 |
| C18 | H28 | 1.091631 |
| C19 | H30 | 1.089166 |
| C19 | H31 | 1.086763 |
| C19 | H29 | 1.091156 |
Solvation input
| CPCM Dielectric | -0.02835189Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| P | 2.1200 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1916.12148168 | Eh |
| Nuclear Repulsion | 2012.91615090 | Eh |
| Electronic Energy | -3929.03763258 | Eh |
| One Electron Energy | -6638.37920012 | Eh |
| Two Electron Energy | 2709.34156754 | Eh |
| Potential Energy | -3826.96519205 | Eh |
| Kinetic Energy | 1910.84371037 | Eh |
| Virial Ratio | 2.00276201 | |
| Dispersion correction | -0.018389045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.62297 | -6.76110 | 2.86187 |
| y | 4.01287 | -3.88819 | 0.12467 |
| z | 7.96649 | -6.61257 | 1.35393 |
| μ [Debye] | 8.05351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1916.12148168 | Eh |
| Final Single Point Energy | -1916.13987072 | |
| CPCM Dielectric | -0.02835189 | Eh |
| Nuclear Repulsion | 2012.9161509 | Eh |
| Dispersion correction | -0.018389045 | Eh |
Report data
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