GENERAL INFO
| Title: | Pyridaphenthion_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393468 |
| 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 | 1.916955 |
| P2 | O4 | 1.584084 |
| P2 | O3 | 1.643114 |
| P2 | O5 | 1.585550 |
| O3 | C10 | 1.350422 |
| O4 | C16 | 1.444403 |
| O5 | C17 | 1.443709 |
| O6 | C11 | 1.221722 |
| N7 | C9 | 1.426252 |
| N7 | C11 | 1.383119 |
| N7 | N8 | 1.336345 |
| N8 | C10 | 1.277610 |
| C9 | C14 | 1.387428 |
| C9 | C15 | 1.388466 |
| C10 | C12 | 1.424130 |
| C11 | C13 | 1.450583 |
| C12 | C13 | 1.344223 |
| C12 | H23 | 1.081976 |
| C13 | H24 | 1.081548 |
| C14 | C18 | 1.387360 |
| C14 | H25 | 1.081105 |
| C15 | H26 | 1.082574 |
| C15 | C19 | 1.386101 |
| C16 | H28 | 1.089534 |
| C16 | C21 | 1.505880 |
| C16 | H27 | 1.091175 |
| C17 | H30 | 1.090904 |
| C17 | H29 | 1.088792 |
| C17 | C22 | 1.506523 |
| C18 | C20 | 1.387883 |
| C18 | H31 | 1.082049 |
| C19 | H32 | 1.082084 |
| C19 | C20 | 1.387976 |
| C20 | H33 | 1.082139 |
| C21 | H34 | 1.090298 |
| C21 | H36 | 1.090685 |
| C21 | H35 | 1.090418 |
| C22 | H38 | 1.091138 |
| C22 | H39 | 1.090635 |
| C22 | H37 | 1.090303 |
Solvation input
| CPCM Dielectric | -0.02973446Eh |
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 | -1693.88446255 | Eh |
| Nuclear Repulsion | 2210.66352055 | Eh |
| Electronic Energy | -3904.54798310 | Eh |
| One Electron Energy | -6720.10144432 | Eh |
| Two Electron Energy | 2815.55346122 | Eh |
| Potential Energy | -3382.28574542 | Eh |
| Kinetic Energy | 1688.40128287 | Eh |
| Virial Ratio | 2.00324756 | |
| Dispersion correction | -0.019545081 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.62189 | -9.69467 | 1.92722 |
| y | -14.64604 | 14.31663 | -0.32941 |
| z | 1.98824 | -1.28889 | 0.69934 |
| μ [Debye] | 5.27799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88446255 | Eh |
| Final Single Point Energy | -1693.90400763 | |
| CPCM Dielectric | -0.02973446 | Eh |
| Nuclear Repulsion | 2210.66352055 | Eh |
| Dispersion correction | -0.019545081 | Eh |
Report data
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