GENERAL INFO
| Title: | Pyridaphenthion_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393411 |
| 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 | 1.916022 |
| P2 | O3 | 1.639894 |
| P2 | O4 | 1.587048 |
| P2 | O5 | 1.586273 |
| O3 | C10 | 1.347589 |
| O4 | C16 | 1.441494 |
| O5 | C17 | 1.442364 |
| O6 | C11 | 1.221383 |
| N7 | N8 | 1.336891 |
| N7 | C11 | 1.383866 |
| N7 | C9 | 1.425606 |
| N8 | C10 | 1.277272 |
| C9 | C14 | 1.388501 |
| C9 | C15 | 1.389424 |
| C10 | C12 | 1.423874 |
| C11 | C13 | 1.451001 |
| C12 | H23 | 1.081969 |
| C12 | C13 | 1.343398 |
| C13 | H24 | 1.081418 |
| C14 | H25 | 1.081238 |
| C14 | C18 | 1.387168 |
| C15 | H26 | 1.082553 |
| C15 | C19 | 1.386388 |
| C16 | H28 | 1.089705 |
| C16 | H27 | 1.090943 |
| C16 | C21 | 1.507392 |
| C17 | H29 | 1.088458 |
| C17 | H30 | 1.091606 |
| C17 | C22 | 1.509602 |
| C18 | C20 | 1.388130 |
| C18 | H31 | 1.082199 |
| C19 | H32 | 1.082338 |
| C19 | C20 | 1.387860 |
| C20 | H33 | 1.082307 |
| C21 | H35 | 1.090431 |
| C21 | H36 | 1.090655 |
| C21 | H34 | 1.090486 |
| C22 | H39 | 1.090788 |
| C22 | H37 | 1.090573 |
| C22 | H38 | 1.090195 |
Solvation input
| CPCM Dielectric | -0.02952707Eh |
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 | -1693.88493829 | Eh |
| Nuclear Repulsion | 2223.10076831 | Eh |
| Electronic Energy | -3916.98570660 | Eh |
| One Electron Energy | -6744.70479227 | Eh |
| Two Electron Energy | 2827.71908567 | Eh |
| Potential Energy | -3382.29020743 | Eh |
| Kinetic Energy | 1688.40526914 | Eh |
| Virial Ratio | 2.00324547 | |
| Dispersion correction | -0.020480737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.02209 | -8.97025 | 2.05184 |
| y | -15.08709 | 14.58531 | -0.50178 |
| z | -9.82736 | 9.18540 | -0.64196 |
| μ [Debye] | 5.61152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88493829 | Eh |
| Final Single Point Energy | -1693.90541903 | |
| CPCM Dielectric | -0.02952707 | Eh |
| Nuclear Repulsion | 2223.10076831 | Eh |
| Dispersion correction | -0.020480737 | Eh |
Report data
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