GENERAL INFO
| Title: | Pirimiphos-methyl_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395756 |
| 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 | 1.911313 |
| P2 | O4 | 1.585095 |
| P2 | O3 | 1.638561 |
| P2 | O5 | 1.594142 |
| O3 | C15 | 1.357458 |
| O4 | C18 | 1.437923 |
| O5 | C19 | 1.432535 |
| N6 | C11 | 1.345142 |
| N6 | C10 | 1.454299 |
| N6 | C9 | 1.453815 |
| N7 | C14 | 1.326122 |
| N7 | C11 | 1.340125 |
| N8 | C15 | 1.306875 |
| N8 | C11 | 1.341422 |
| C9 | H21 | 1.091300 |
| C9 | C12 | 1.518720 |
| C9 | H20 | 1.087740 |
| C10 | H23 | 1.091241 |
| C10 | C13 | 1.518939 |
| C10 | H22 | 1.088217 |
| C12 | H26 | 1.090961 |
| C12 | H25 | 1.090518 |
| C12 | H24 | 1.089858 |
| C13 | H28 | 1.090561 |
| C13 | H29 | 1.091054 |
| C13 | H27 | 1.090064 |
| C14 | C17 | 1.493477 |
| C14 | C16 | 1.391183 |
| C15 | C16 | 1.382386 |
| C16 | H30 | 1.080140 |
| C17 | H33 | 1.090463 |
| C17 | H32 | 1.087282 |
| C17 | H31 | 1.091003 |
| C18 | H35 | 1.089518 |
| C18 | H34 | 1.086164 |
| C18 | H36 | 1.088773 |
| C19 | H39 | 1.090227 |
| C19 | H38 | 1.089915 |
| C19 | H37 | 1.086619 |
Solvation input
| CPCM Dielectric | -0.02616132Eh |
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 | -1560.91940378 | Eh |
| Nuclear Repulsion | 1902.05377052 | Eh |
| Electronic Energy | -3462.97317430 | Eh |
| One Electron Energy | -5925.15718709 | Eh |
| Two Electron Energy | 2462.18401279 | Eh |
| Potential Energy | -3116.76737634 | Eh |
| Kinetic Energy | 1555.84797256 | Eh |
| Virial Ratio | 2.00325959 | |
| Dispersion correction | -0.018768821 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.10962 | 20.65962 | -0.45001 |
| y | -2.71602 | 3.99338 | 1.27736 |
| z | 5.19983 | -3.68809 | 1.51174 |
| μ [Debye] | 5.15898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91940378 | Eh |
| Final Single Point Energy | -1560.9381726 | |
| CPCM Dielectric | -0.02616132 | Eh |
| Nuclear Repulsion | 1902.05377052 | Eh |
| Dispersion correction | -0.018768821 | Eh |
Report data
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