GENERAL INFO
| Title: | Pyridaphenthion_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393466 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H17N2O4PS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P2 | 1.917222 |
| P2 | O3 | 1.638067 |
| P2 | O4 | 1.587492 |
| P2 | O5 | 1.586298 |
| O3 | C10 | 1.349486 |
| O4 | C16 | 1.442357 |
| O5 | C17 | 1.445707 |
| O6 | C11 | 1.221766 |
| N7 | C11 | 1.382769 |
| N7 | N8 | 1.335730 |
| N7 | C9 | 1.426060 |
| N8 | C10 | 1.277387 |
| C9 | C14 | 1.387320 |
| C9 | C15 | 1.388240 |
| C10 | C12 | 1.423619 |
| C11 | C13 | 1.450840 |
| C12 | C13 | 1.344141 |
| C12 | H23 | 1.081984 |
| C13 | H24 | 1.081492 |
| C14 | H25 | 1.081572 |
| C14 | C18 | 1.387188 |
| C15 | C19 | 1.386450 |
| C15 | H26 | 1.082729 |
| C16 | H27 | 1.090469 |
| C16 | C21 | 1.507121 |
| C16 | H28 | 1.089712 |
| C17 | C22 | 1.506662 |
| C17 | H30 | 1.089601 |
| C17 | H29 | 1.093395 |
| C18 | C20 | 1.388226 |
| C18 | H31 | 1.082086 |
| C19 | H32 | 1.082193 |
| C19 | C20 | 1.388007 |
| C20 | H33 | 1.082173 |
| C21 | H34 | 1.091061 |
| C21 | H36 | 1.090881 |
| C21 | H35 | 1.091065 |
| C22 | H38 | 1.090387 |
| C22 | H37 | 1.090775 |
| C22 | H39 | 1.089824 |
Solvation input
| CPCM Dielectric | -0.03035395Eh |
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 | -1693.88494674 | Eh |
| Nuclear Repulsion | 2217.01826805 | Eh |
| Electronic Energy | -3910.90321479 | Eh |
| One Electron Energy | -6732.58182378 | Eh |
| Two Electron Energy | 2821.67860900 | Eh |
| Potential Energy | -3382.28589361 | Eh |
| Kinetic Energy | 1688.40094687 | Eh |
| Virial Ratio | 2.00324804 | |
| Dispersion correction | -0.020211304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.05412 | -8.97539 | 2.07874 |
| y | -14.51988 | 13.94050 | -0.57939 |
| z | -5.83323 | 4.98241 | -0.85083 |
| μ [Debye] | 5.89606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88494674 | Eh |
| Final Single Point Energy | -1693.90515804 | |
| CPCM Dielectric | -0.03035395 | Eh |
| Nuclear Repulsion | 2217.01826805 | Eh |
| Dispersion correction | -0.020211304 | Eh |
Report data
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