GENERAL INFO
| Title: | Pirimiphos-methyl_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395779 |
| 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 | 1.910650 |
| P2 | O4 | 1.584475 |
| P2 | O3 | 1.642790 |
| P2 | O5 | 1.594759 |
| O3 | C15 | 1.354887 |
| O4 | C18 | 1.434973 |
| O5 | C19 | 1.429638 |
| N6 | C11 | 1.346681 |
| N6 | C9 | 1.454367 |
| N6 | C10 | 1.454783 |
| N7 | C14 | 1.325362 |
| N7 | C11 | 1.338664 |
| N8 | C15 | 1.306776 |
| N8 | C11 | 1.339523 |
| C9 | H21 | 1.090189 |
| C9 | C12 | 1.520644 |
| C9 | H20 | 1.089614 |
| C10 | H23 | 1.089387 |
| C10 | C13 | 1.520268 |
| C10 | H22 | 1.090686 |
| C12 | H24 | 1.090186 |
| C12 | H26 | 1.091314 |
| C12 | H25 | 1.089734 |
| C13 | H27 | 1.090189 |
| C13 | H29 | 1.089923 |
| C13 | H28 | 1.091142 |
| C14 | C17 | 1.494652 |
| C14 | C16 | 1.392227 |
| C15 | C16 | 1.383304 |
| C16 | H30 | 1.080416 |
| C17 | H32 | 1.090841 |
| C17 | H31 | 1.087961 |
| C17 | H33 | 1.091477 |
| C18 | H36 | 1.089344 |
| C18 | H35 | 1.089304 |
| C18 | H34 | 1.086745 |
| C19 | H37 | 1.089969 |
| C19 | H39 | 1.089760 |
| C19 | H38 | 1.086318 |
Solvation input
| CPCM Dielectric | -0.02184120Eh |
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 | -1560.93071332 | Eh |
| Nuclear Repulsion | 1911.76187866 | Eh |
| Electronic Energy | -3472.69259198 | Eh |
| One Electron Energy | -5944.31119620 | Eh |
| Two Electron Energy | 2471.61860421 | Eh |
| Potential Energy | -3116.78931376 | Eh |
| Kinetic Energy | 1555.85860043 | Eh |
| Virial Ratio | 2.00326001 | |
| Dispersion correction | -0.019471758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.86475 | 20.42481 | -0.43994 |
| y | -4.29738 | 5.23059 | 0.93321 |
| z | 9.83770 | -8.21937 | 1.61833 |
| μ [Debye] | 4.87828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.93071332 | Eh |
| Final Single Point Energy | -1560.95018508 | |
| CPCM Dielectric | -0.0218412 | Eh |
| Nuclear Repulsion | 1911.76187866 | Eh |
| Dispersion correction | -0.019471758 | Eh |
Report data
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