GENERAL INFO
| Title: | Pyridaphenthion_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393435 |
| 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 | 1.914897 |
| P2 | O3 | 1.638368 |
| P2 | O4 | 1.588728 |
| P2 | O5 | 1.587106 |
| O3 | C10 | 1.350078 |
| O4 | C16 | 1.442959 |
| O5 | C17 | 1.446879 |
| O6 | C11 | 1.222221 |
| N7 | C9 | 1.427170 |
| N7 | C11 | 1.381546 |
| N7 | N8 | 1.335789 |
| N8 | C10 | 1.278219 |
| C9 | C15 | 1.386866 |
| C9 | C14 | 1.386868 |
| C10 | C12 | 1.423870 |
| C11 | C13 | 1.450477 |
| C12 | H23 | 1.081939 |
| C12 | C13 | 1.344200 |
| C13 | H24 | 1.081488 |
| C14 | H25 | 1.082143 |
| C14 | C18 | 1.386921 |
| C15 | C19 | 1.387505 |
| C15 | H26 | 1.082405 |
| C16 | H28 | 1.089177 |
| C16 | C21 | 1.507029 |
| C16 | H27 | 1.090499 |
| C17 | C22 | 1.506957 |
| C17 | H30 | 1.089325 |
| C17 | H29 | 1.093150 |
| C18 | H31 | 1.082059 |
| C18 | C20 | 1.388388 |
| C19 | H32 | 1.082264 |
| C19 | C20 | 1.387849 |
| C20 | H33 | 1.082197 |
| C21 | H34 | 1.090579 |
| C21 | H36 | 1.090430 |
| C21 | H35 | 1.090974 |
| C22 | H38 | 1.090249 |
| C22 | H37 | 1.090974 |
| C22 | H39 | 1.089820 |
Solvation input
| CPCM Dielectric | -0.03290757Eh |
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 | -1693.88449229 | Eh |
| Nuclear Repulsion | 2212.02001713 | Eh |
| Electronic Energy | -3905.90450943 | Eh |
| One Electron Energy | -6722.75160630 | Eh |
| Two Electron Energy | 2816.84709687 | Eh |
| Potential Energy | -3382.28567217 | Eh |
| Kinetic Energy | 1688.40117988 | Eh |
| Virial Ratio | 2.00324764 | |
| Dispersion correction | -0.019931986 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.95421 | -9.83038 | 2.12383 |
| y | -13.97123 | 13.37253 | -0.59869 |
| z | -5.76688 | 5.04316 | -0.72372 |
| μ [Debye] | 5.90269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88449229 | Eh |
| Final Single Point Energy | -1693.90442428 | |
| CPCM Dielectric | -0.03290757 | Eh |
| Nuclear Repulsion | 2212.02001713 | Eh |
| Dispersion correction | -0.019931986 | Eh |
Report data
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