GENERAL INFO
| Title: | Azinphos-methyl_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387341 |
| 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 | C11 | 1.830663 |
| S1 | P3 | 2.079824 |
| S2 | P3 | 1.919876 |
| P3 | O4 | 1.596892 |
| P3 | O5 | 1.601804 |
| O4 | C18 | 1.434574 |
| O5 | C19 | 1.429390 |
| O6 | C12 | 1.214390 |
| N7 | N8 | 1.344359 |
| N7 | C12 | 1.386744 |
| N7 | C11 | 1.440658 |
| N8 | N9 | 1.243446 |
| N9 | C13 | 1.382542 |
| C10 | C14 | 1.394231 |
| C10 | C12 | 1.451004 |
| C10 | C13 | 1.394214 |
| C11 | H20 | 1.089322 |
| C11 | H21 | 1.084984 |
| C13 | C15 | 1.395820 |
| C14 | C16 | 1.379288 |
| C14 | H22 | 1.081689 |
| C15 | H23 | 1.082017 |
| C15 | C17 | 1.378133 |
| C16 | H24 | 1.081739 |
| C16 | C17 | 1.398503 |
| C17 | H25 | 1.081869 |
| C18 | H26 | 1.089333 |
| C18 | H27 | 1.091230 |
| C18 | H28 | 1.086863 |
| C19 | H29 | 1.091551 |
| C19 | H31 | 1.087080 |
| C19 | H30 | 1.090332 |
Solvation input
| CPCM Dielectric | -0.02980938Eh |
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 | -1916.12187073 | Eh |
| Nuclear Repulsion | 1990.30650265 | Eh |
| Electronic Energy | -3906.42837338 | Eh |
| One Electron Energy | -6593.56818031 | Eh |
| Two Electron Energy | 2687.13980694 | Eh |
| Potential Energy | -3826.97279267 | Eh |
| Kinetic Energy | 1910.85092195 | Eh |
| Virial Ratio | 2.00275843 | |
| Dispersion correction | -0.017320649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.75649 | -2.04012 | 1.71637 |
| y | 9.86273 | -8.68419 | 1.17854 |
| z | 6.68846 | -5.06643 | 1.62203 |
| μ [Debye] | 6.70855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1916.12187073 | Eh |
| Final Single Point Energy | -1916.13919137 | |
| CPCM Dielectric | -0.02980938 | Eh |
| Nuclear Repulsion | 1990.30650265 | Eh |
| Dispersion correction | -0.017320649 | Eh |
Report data
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