GENERAL INFO
| Title: | Pirimiphos-methyl_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395764 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C11H20N3O3PS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P2 | 1.912732 |
| P2 | O5 | 1.591715 |
| P2 | O4 | 1.597740 |
| P2 | O3 | 1.630677 |
| O3 | C15 | 1.357372 |
| O4 | C18 | 1.433191 |
| O5 | C19 | 1.437498 |
| N6 | C10 | 1.454219 |
| N6 | C9 | 1.453659 |
| N6 | C11 | 1.344646 |
| N7 | C11 | 1.340118 |
| N7 | C14 | 1.325822 |
| N8 | C15 | 1.306677 |
| N8 | C11 | 1.341856 |
| C9 | C12 | 1.518422 |
| C9 | H20 | 1.091442 |
| C9 | H21 | 1.087856 |
| C10 | C13 | 1.518999 |
| C10 | H22 | 1.091305 |
| C10 | H23 | 1.088746 |
| C12 | H25 | 1.089784 |
| C12 | H26 | 1.090968 |
| C12 | H24 | 1.090470 |
| C13 | H28 | 1.090279 |
| C13 | H29 | 1.091122 |
| C13 | H27 | 1.090654 |
| C14 | C17 | 1.492962 |
| C14 | C16 | 1.390829 |
| C15 | C16 | 1.381616 |
| C16 | H30 | 1.080156 |
| C17 | H32 | 1.090381 |
| C17 | H31 | 1.091163 |
| C17 | H33 | 1.087265 |
| C18 | H35 | 1.086989 |
| C18 | H34 | 1.090727 |
| C18 | H36 | 1.090614 |
| C19 | H37 | 1.089616 |
| C19 | H38 | 1.089694 |
| C19 | H39 | 1.086654 |
Solvation input
| CPCM Dielectric | -0.02800264Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| P | 2.1200 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.91941725 | Eh |
| Nuclear Repulsion | 1900.85218591 | Eh |
| Electronic Energy | -3461.77160317 | Eh |
| One Electron Energy | -5922.76059901 | Eh |
| Two Electron Energy | 2460.98899584 | Eh |
| Potential Energy | -3116.77052146 | Eh |
| Kinetic Energy | 1555.85110421 | Eh |
| Virial Ratio | 2.00325758 | |
| Dispersion correction | -0.018984011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.96866 | 17.36700 | 0.39833 |
| y | -3.50794 | 4.37422 | 0.86628 |
| z | -13.87777 | 11.94783 | -1.92994 |
| μ [Debye] | 5.47152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91941725 | Eh |
| Final Single Point Energy | -1560.93840126 | |
| CPCM Dielectric | -0.02800264 | Eh |
| Nuclear Repulsion | 1900.85218591 | Eh |
| Dispersion correction | -0.018984011 | Eh |
Report data
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