GENERAL INFO
| Title: | Pirimiphos-methyl_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395770 |
| 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 | 1.910663 |
| P2 | O4 | 1.584134 |
| P2 | O3 | 1.639709 |
| P2 | O5 | 1.594765 |
| O3 | C15 | 1.354315 |
| O4 | C18 | 1.434977 |
| O5 | C19 | 1.430800 |
| N6 | C9 | 1.453222 |
| N6 | C10 | 1.453609 |
| N6 | C11 | 1.344508 |
| N7 | C14 | 1.325037 |
| N7 | C11 | 1.338922 |
| N8 | C15 | 1.307357 |
| N8 | C11 | 1.340684 |
| C9 | C12 | 1.519204 |
| C9 | H20 | 1.091525 |
| C9 | H21 | 1.088924 |
| C10 | H23 | 1.089171 |
| C10 | H22 | 1.091582 |
| C10 | C13 | 1.518891 |
| C12 | H25 | 1.090095 |
| C12 | H24 | 1.091123 |
| C12 | H26 | 1.091326 |
| C13 | H28 | 1.091329 |
| C13 | H27 | 1.090381 |
| C13 | H29 | 1.091053 |
| C14 | C17 | 1.494082 |
| C14 | C16 | 1.391789 |
| C15 | C16 | 1.383327 |
| C16 | H30 | 1.080430 |
| C17 | H31 | 1.091139 |
| C17 | H33 | 1.087861 |
| C17 | H32 | 1.091202 |
| C18 | H34 | 1.086816 |
| C18 | H35 | 1.089833 |
| C18 | H36 | 1.089796 |
| C19 | H39 | 1.090577 |
| C19 | H38 | 1.090768 |
| C19 | H37 | 1.087271 |
Solvation input
| CPCM Dielectric | -0.02204870Eh |
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 | -1560.93252172 | Eh |
| Nuclear Repulsion | 1904.38738064 | Eh |
| Electronic Energy | -3465.31990236 | Eh |
| One Electron Energy | -5929.60521507 | Eh |
| Two Electron Energy | 2464.28531271 | Eh |
| Potential Energy | -3116.78311926 | Eh |
| Kinetic Energy | 1555.85059754 | Eh |
| Virial Ratio | 2.00326633 | |
| Dispersion correction | -0.019017601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.70104 | 20.33337 | -0.36767 |
| y | -3.41016 | 4.44300 | 1.03284 |
| z | 6.17257 | -4.61260 | 1.55997 |
| μ [Debye] | 4.84640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.93252172 | Eh |
| Final Single Point Energy | -1560.95153932 | |
| CPCM Dielectric | -0.0220487 | Eh |
| Nuclear Repulsion | 1904.38738064 | Eh |
| Dispersion correction | -0.019017601 | Eh |
Report data
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