GENERAL INFO
| Title: | Pirimiphos-methyl_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395766 |
| 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 | 1.911608 |
| P2 | O5 | 1.598526 |
| P2 | O3 | 1.631613 |
| P2 | O4 | 1.591811 |
| O3 | C15 | 1.358329 |
| O4 | C18 | 1.436660 |
| O5 | C19 | 1.432850 |
| N6 | C11 | 1.344327 |
| N6 | C10 | 1.455104 |
| N6 | C9 | 1.453212 |
| N7 | C14 | 1.326079 |
| N7 | C11 | 1.340030 |
| N8 | C15 | 1.306103 |
| N8 | C11 | 1.341073 |
| C9 | H20 | 1.091305 |
| C9 | C12 | 1.518795 |
| C9 | H21 | 1.087804 |
| C10 | H23 | 1.088970 |
| C10 | C13 | 1.518455 |
| C10 | H22 | 1.090875 |
| C12 | H25 | 1.091074 |
| C12 | H26 | 1.090548 |
| C12 | H24 | 1.089891 |
| C13 | H29 | 1.090920 |
| C13 | H28 | 1.089932 |
| C13 | H27 | 1.090546 |
| C14 | C17 | 1.493630 |
| C14 | C16 | 1.391680 |
| C15 | C16 | 1.382099 |
| C16 | H30 | 1.080091 |
| C17 | H33 | 1.090716 |
| C17 | H32 | 1.087291 |
| C17 | H31 | 1.090749 |
| C18 | H34 | 1.089619 |
| C18 | H35 | 1.086316 |
| C18 | H36 | 1.089677 |
| C19 | H39 | 1.090385 |
| C19 | H38 | 1.086529 |
| C19 | H37 | 1.090094 |
Solvation input
| CPCM Dielectric | -0.02756161Eh |
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 | -1560.91969910 | Eh |
| Nuclear Repulsion | 1903.97077262 | Eh |
| Electronic Energy | -3464.89047172 | Eh |
| One Electron Energy | -5928.93881600 | Eh |
| Two Electron Energy | 2464.04834429 | Eh |
| Potential Energy | -3116.77472784 | Eh |
| Kinetic Energy | 1555.85502874 | Eh |
| Virial Ratio | 2.00325523 | |
| Dispersion correction | -0.019199744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.08000 | 18.15613 | 0.07613 |
| y | -8.37576 | 8.45722 | 0.08145 |
| z | 8.60004 | -6.48542 | 2.11462 |
| μ [Debye] | 5.38241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.9196991 | Eh |
| Final Single Point Energy | -1560.93889885 | |
| CPCM Dielectric | -0.02756161 | Eh |
| Nuclear Repulsion | 1903.97077262 | Eh |
| Dispersion correction | -0.019199744 | Eh |
Report data
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