GENERAL INFO
| Title: | Azinphos-methyl_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387340 |
| 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 | 1.832255 |
| S1 | P3 | 2.081182 |
| S2 | P3 | 1.920734 |
| P3 | O4 | 1.597551 |
| P3 | O5 | 1.602006 |
| O4 | C18 | 1.434258 |
| O5 | C19 | 1.429482 |
| O6 | C12 | 1.214342 |
| N7 | N8 | 1.344527 |
| N7 | C12 | 1.386989 |
| N7 | C11 | 1.440728 |
| N8 | N9 | 1.243212 |
| N9 | C13 | 1.382744 |
| C10 | C14 | 1.394091 |
| C10 | C12 | 1.450967 |
| C10 | C13 | 1.393955 |
| C11 | H20 | 1.089421 |
| C11 | H21 | 1.084890 |
| C13 | C15 | 1.395632 |
| C14 | C16 | 1.379154 |
| C14 | H22 | 1.081722 |
| C15 | H23 | 1.082001 |
| C15 | C17 | 1.378214 |
| C16 | H24 | 1.081732 |
| C16 | C17 | 1.398399 |
| C17 | H25 | 1.081863 |
| C18 | H28 | 1.089421 |
| C18 | H26 | 1.091157 |
| C18 | H27 | 1.086890 |
| C19 | H31 | 1.091493 |
| C19 | H30 | 1.086899 |
| C19 | H29 | 1.090400 |
Solvation input
| CPCM Dielectric | -0.02978921Eh |
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 | -1916.12104958 | Eh |
| Nuclear Repulsion | 1999.97514568 | Eh |
| Electronic Energy | -3916.09619526 | Eh |
| One Electron Energy | -6612.86774240 | Eh |
| Two Electron Energy | 2696.77154715 | Eh |
| Potential Energy | -3826.97118085 | Eh |
| Kinetic Energy | 1910.85013128 | Eh |
| Virial Ratio | 2.00275842 | |
| Dispersion correction | -0.017667823 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.94540 | -2.24330 | 1.70210 |
| y | 9.99613 | -8.79713 | 1.19900 |
| z | 6.36531 | -4.82388 | 1.54143 |
| μ [Debye] | 6.58456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1916.12104958 | Eh |
| Final Single Point Energy | -1916.1387174 | |
| CPCM Dielectric | -0.02978921 | Eh |
| Nuclear Repulsion | 1999.97514568 | Eh |
| Dispersion correction | -0.017667823 | Eh |
Report data
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