GENERAL INFO
| Title: | Pyridaphenthion_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393465 |
| 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 | 1.916984 |
| P2 | O3 | 1.641055 |
| P2 | O4 | 1.586881 |
| P2 | O5 | 1.587090 |
| O3 | C10 | 1.350446 |
| O4 | C16 | 1.445997 |
| O5 | C17 | 1.444849 |
| O6 | C11 | 1.221617 |
| N7 | C11 | 1.383171 |
| N7 | N8 | 1.335810 |
| N7 | C9 | 1.426278 |
| N8 | C10 | 1.277344 |
| C9 | C14 | 1.387959 |
| C9 | C15 | 1.388781 |
| C10 | C12 | 1.423756 |
| C11 | C13 | 1.450989 |
| C12 | H23 | 1.081779 |
| C12 | C13 | 1.344261 |
| C13 | H24 | 1.081519 |
| C14 | H25 | 1.080989 |
| C14 | C18 | 1.387295 |
| C15 | H26 | 1.082636 |
| C15 | C19 | 1.386531 |
| C16 | H27 | 1.089585 |
| C16 | C21 | 1.506144 |
| C16 | H28 | 1.093110 |
| C17 | H30 | 1.090725 |
| C17 | C22 | 1.505654 |
| C17 | H29 | 1.089796 |
| C18 | C20 | 1.387934 |
| C18 | H31 | 1.082067 |
| C19 | C20 | 1.387893 |
| C19 | H32 | 1.082143 |
| C20 | H33 | 1.082189 |
| C21 | H35 | 1.090357 |
| C21 | H34 | 1.089881 |
| C21 | H36 | 1.090752 |
| C22 | H38 | 1.090458 |
| C22 | H39 | 1.089884 |
| C22 | H37 | 1.090870 |
Solvation input
| CPCM Dielectric | -0.02973926Eh |
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 | -1693.88445144 | Eh |
| Nuclear Repulsion | 2233.88482437 | Eh |
| Electronic Energy | -3927.76927581 | Eh |
| One Electron Energy | -6766.23747885 | Eh |
| Two Electron Energy | 2838.46820305 | Eh |
| Potential Energy | -3382.28251968 | Eh |
| Kinetic Energy | 1688.39806824 | Eh |
| Virial Ratio | 2.00324946 | |
| Dispersion correction | -0.021111083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.69635 | -5.02652 | 1.66983 |
| y | -13.37233 | 12.45397 | -0.91836 |
| z | 3.67573 | -2.56120 | 1.11453 |
| μ [Debye] | 5.61150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88445144 | Eh |
| Final Single Point Energy | -1693.90556252 | |
| CPCM Dielectric | -0.02973926 | Eh |
| Nuclear Repulsion | 2233.88482437 | Eh |
| Dispersion correction | -0.021111083 | Eh |
Report data
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