GENERAL INFO
| Title: | Pirimiphos-methyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395781 |
| 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 | 1.915091 |
| P2 | O3 | 1.630923 |
| P2 | O5 | 1.593546 |
| P2 | O4 | 1.588171 |
| O3 | C15 | 1.356192 |
| O4 | C18 | 1.431457 |
| O5 | C19 | 1.429433 |
| N6 | C11 | 1.345056 |
| N6 | C10 | 1.453572 |
| N6 | C9 | 1.452625 |
| N7 | C11 | 1.338531 |
| N7 | C14 | 1.325430 |
| N8 | C15 | 1.306150 |
| N8 | C11 | 1.339798 |
| C9 | H20 | 1.091469 |
| C9 | C12 | 1.519346 |
| C9 | H21 | 1.088154 |
| C10 | H23 | 1.089299 |
| C10 | C13 | 1.519415 |
| C10 | H22 | 1.091262 |
| C12 | H25 | 1.091561 |
| C12 | H26 | 1.091293 |
| C12 | H24 | 1.090318 |
| C13 | H28 | 1.091246 |
| C13 | H27 | 1.090123 |
| C13 | H29 | 1.091174 |
| C14 | C17 | 1.494082 |
| C14 | C16 | 1.392146 |
| C15 | C16 | 1.382838 |
| C16 | H30 | 1.080305 |
| C17 | H32 | 1.088086 |
| C17 | H33 | 1.091476 |
| C17 | H31 | 1.091146 |
| C18 | H34 | 1.090440 |
| C18 | H36 | 1.086733 |
| C18 | H35 | 1.089954 |
| C19 | H38 | 1.089129 |
| C19 | H37 | 1.090202 |
| C19 | H39 | 1.086099 |
Solvation input
| CPCM Dielectric | -0.02003637Eh |
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 | -1560.93217757 | Eh |
| Nuclear Repulsion | 1903.30304155 | Eh |
| Electronic Energy | -3464.23521912 | Eh |
| One Electron Energy | -5927.65517305 | Eh |
| Two Electron Energy | 2463.41995393 | Eh |
| Potential Energy | -3116.81008879 | Eh |
| Kinetic Energy | 1555.87791122 | Eh |
| Virial Ratio | 2.00324850 | |
| Dispersion correction | -0.018825154 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.72750 | 18.73819 | 0.01070 |
| y | -8.57261 | 8.45582 | -0.11679 |
| z | 2.24804 | -1.59364 | 0.65441 |
| μ [Debye] | 1.68988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.93217757 | Eh |
| Final Single Point Energy | -1560.95100273 | |
| CPCM Dielectric | -0.02003637 | Eh |
| Nuclear Repulsion | 1903.30304155 | Eh |
| Dispersion correction | -0.018825154 | Eh |
Report data
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