GENERAL INFO
| Title: | Pirimiphos-methyl_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395771 |
| 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 | 1.914287 |
| P2 | O5 | 1.594112 |
| P2 | O3 | 1.628063 |
| P2 | O4 | 1.590727 |
| O3 | C15 | 1.352222 |
| O4 | C18 | 1.427697 |
| O5 | C19 | 1.430429 |
| N6 | C11 | 1.347566 |
| N6 | C9 | 1.455313 |
| N6 | C10 | 1.454558 |
| N7 | C11 | 1.338324 |
| N7 | C14 | 1.325065 |
| N8 | C15 | 1.308234 |
| N8 | C11 | 1.342122 |
| C9 | H20 | 1.090352 |
| C9 | C12 | 1.520630 |
| C9 | H21 | 1.089597 |
| C10 | H23 | 1.090549 |
| C10 | C13 | 1.521037 |
| C10 | H22 | 1.088063 |
| C12 | H24 | 1.091357 |
| C12 | H26 | 1.090076 |
| C12 | H25 | 1.089816 |
| C13 | H29 | 1.090109 |
| C13 | H28 | 1.090386 |
| C13 | H27 | 1.091397 |
| C14 | C17 | 1.493659 |
| C14 | C16 | 1.389981 |
| C15 | C16 | 1.382985 |
| C16 | H30 | 1.080408 |
| C17 | H32 | 1.090769 |
| C17 | H31 | 1.091609 |
| C17 | H33 | 1.087863 |
| C18 | H36 | 1.089690 |
| C18 | H34 | 1.088118 |
| C18 | H35 | 1.088444 |
| C19 | H39 | 1.090210 |
| C19 | H38 | 1.087145 |
| C19 | H37 | 1.091118 |
Solvation input
| CPCM Dielectric | -0.01982621Eh |
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 | -1560.92911435 | Eh |
| Nuclear Repulsion | 1908.15467280 | Eh |
| Electronic Energy | -3469.08378715 | Eh |
| One Electron Energy | -5937.04524050 | Eh |
| Two Electron Energy | 2467.96145335 | Eh |
| Potential Energy | -3116.80466361 | Eh |
| Kinetic Energy | 1555.87554926 | Eh |
| Virial Ratio | 2.00324805 | |
| Dispersion correction | -0.019424066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.24554 | 19.99789 | -0.24765 |
| y | -10.15414 | 9.73196 | -0.42217 |
| z | 2.92346 | -1.60338 | 1.32008 |
| μ [Debye] | 3.57858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.92911435 | Eh |
| Final Single Point Energy | -1560.94853842 | |
| CPCM Dielectric | -0.01982621 | Eh |
| Nuclear Repulsion | 1908.1546728 | Eh |
| Dispersion correction | -0.019424066 | Eh |
Report data
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