GENERAL INFO
| Title: | Pirimiphos-methyl_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395767 |
| 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 | 1.914665 |
| P2 | O4 | 1.588416 |
| P2 | O3 | 1.632651 |
| P2 | O5 | 1.594374 |
| O3 | C15 | 1.358739 |
| O4 | C18 | 1.433866 |
| O5 | C19 | 1.431052 |
| N6 | C11 | 1.345076 |
| N6 | C10 | 1.454542 |
| N6 | C9 | 1.452868 |
| N7 | C11 | 1.339717 |
| N7 | C14 | 1.326459 |
| N8 | C15 | 1.306121 |
| N8 | C11 | 1.340002 |
| C9 | H20 | 1.091641 |
| C9 | C12 | 1.518704 |
| C9 | H21 | 1.087574 |
| C10 | H23 | 1.089188 |
| C10 | C13 | 1.519073 |
| C10 | H22 | 1.090867 |
| C12 | H25 | 1.091112 |
| C12 | H26 | 1.090557 |
| C12 | H24 | 1.090116 |
| C13 | H28 | 1.091083 |
| C13 | H29 | 1.090605 |
| C13 | H27 | 1.089934 |
| C14 | C17 | 1.492788 |
| C14 | C16 | 1.391969 |
| C15 | C16 | 1.381880 |
| C16 | H30 | 1.080108 |
| C17 | H32 | 1.087508 |
| C17 | H33 | 1.091011 |
| C17 | H31 | 1.090570 |
| C18 | H36 | 1.086176 |
| C18 | H34 | 1.089893 |
| C18 | H35 | 1.089202 |
| C19 | H38 | 1.089895 |
| C19 | H37 | 1.090611 |
| C19 | H39 | 1.086805 |
Solvation input
| CPCM Dielectric | -0.02342859Eh |
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 | -1560.91939687 | Eh |
| Nuclear Repulsion | 1904.64295630 | Eh |
| Electronic Energy | -3465.56235317 | Eh |
| One Electron Energy | -5930.46177781 | Eh |
| Two Electron Energy | 2464.89942464 | Eh |
| Potential Energy | -3116.79525306 | Eh |
| Kinetic Energy | 1555.87585620 | Eh |
| Virial Ratio | 2.00324161 | |
| Dispersion correction | -0.018944403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.90763 | 18.84531 | -0.06232 |
| y | -8.65699 | 8.51028 | -0.14671 |
| z | 2.25668 | -1.60262 | 0.65406 |
| μ [Debye] | 1.71114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91939687 | Eh |
| Final Single Point Energy | -1560.93834127 | |
| CPCM Dielectric | -0.02342859 | Eh |
| Nuclear Repulsion | 1904.6429563 | Eh |
| Dispersion correction | -0.018944403 | Eh |
Report data
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