GENERAL INFO
| Title: | Pirimiphos-methyl_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395772 |
| 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 | 1.914810 |
| P2 | O3 | 1.630240 |
| P2 | O5 | 1.593179 |
| P2 | O4 | 1.590987 |
| O3 | C15 | 1.352406 |
| O4 | C18 | 1.426929 |
| O5 | C19 | 1.430029 |
| N6 | C11 | 1.345252 |
| N6 | C9 | 1.453632 |
| N6 | C10 | 1.453100 |
| N7 | C14 | 1.324974 |
| N7 | C11 | 1.338877 |
| N8 | C15 | 1.307736 |
| N8 | C11 | 1.341601 |
| C9 | C12 | 1.519417 |
| C9 | H21 | 1.091352 |
| C9 | H20 | 1.088743 |
| C10 | C13 | 1.520002 |
| C10 | H23 | 1.091544 |
| C10 | H22 | 1.087264 |
| C12 | H26 | 1.091309 |
| C12 | H25 | 1.090872 |
| C12 | H24 | 1.090069 |
| C13 | H29 | 1.090271 |
| C13 | H28 | 1.091481 |
| C13 | H27 | 1.091119 |
| C14 | C17 | 1.493345 |
| C14 | C16 | 1.390528 |
| C15 | C16 | 1.383363 |
| C16 | H30 | 1.080374 |
| C17 | H31 | 1.090809 |
| C17 | H33 | 1.087618 |
| C17 | H32 | 1.091214 |
| C18 | H36 | 1.089848 |
| C18 | H34 | 1.088247 |
| C18 | H35 | 1.088337 |
| C19 | H39 | 1.090751 |
| C19 | H37 | 1.087287 |
| C19 | H38 | 1.091186 |
Solvation input
| CPCM Dielectric | -0.01982207Eh |
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 | -1560.93003025 | Eh |
| Nuclear Repulsion | 1906.35698330 | Eh |
| Electronic Energy | -3467.28701354 | Eh |
| One Electron Energy | -5933.41734803 | Eh |
| Two Electron Energy | 2466.13033449 | Eh |
| Potential Energy | -3116.80664556 | Eh |
| Kinetic Energy | 1555.87661532 | Eh |
| Virial Ratio | 2.00324795 | |
| Dispersion correction | -0.019111891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.22258 | 19.83334 | -0.38924 |
| y | -10.98765 | 10.41859 | -0.56906 |
| z | 5.56468 | -4.27709 | 1.28759 |
| μ [Debye] | 3.71244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.93003025 | Eh |
| Final Single Point Energy | -1560.94914214 | |
| CPCM Dielectric | -0.01982207 | Eh |
| Nuclear Repulsion | 1906.3569833 | Eh |
| Dispersion correction | -0.019111891 | Eh |
Report data
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