GENERAL INFO
| Title: | Pyridaphenthion_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393419 |
| 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 | 1.912503 |
| P2 | O4 | 1.588127 |
| P2 | O3 | 1.646556 |
| P2 | O5 | 1.578137 |
| O3 | C10 | 1.352350 |
| O4 | C16 | 1.445664 |
| O5 | C17 | 1.448975 |
| O6 | C11 | 1.221739 |
| N7 | C9 | 1.426446 |
| N7 | N8 | 1.335697 |
| N7 | C11 | 1.383864 |
| N8 | C10 | 1.278061 |
| C9 | C14 | 1.386926 |
| C9 | C15 | 1.387560 |
| C10 | C12 | 1.423335 |
| C11 | C13 | 1.449935 |
| C12 | H23 | 1.081921 |
| C12 | C13 | 1.344665 |
| C13 | H24 | 1.081494 |
| C14 | C18 | 1.387203 |
| C14 | H25 | 1.080819 |
| C15 | H26 | 1.082377 |
| C15 | C19 | 1.386064 |
| C16 | H28 | 1.088858 |
| C16 | C21 | 1.505921 |
| C16 | H27 | 1.091541 |
| C17 | H29 | 1.091275 |
| C17 | H30 | 1.089429 |
| C17 | C22 | 1.506432 |
| C18 | C20 | 1.387633 |
| C18 | H31 | 1.081561 |
| C19 | H32 | 1.081645 |
| C19 | C20 | 1.387324 |
| C20 | H33 | 1.082076 |
| C21 | H36 | 1.090613 |
| C21 | H35 | 1.089699 |
| C21 | H34 | 1.089998 |
| C22 | H37 | 1.090126 |
| C22 | H39 | 1.090670 |
| C22 | H38 | 1.089862 |
Solvation input
| CPCM Dielectric | -0.03408601Eh |
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 | -1693.88499707 | Eh |
| Nuclear Repulsion | 2195.78419515 | Eh |
| Electronic Energy | -3889.66919222 | Eh |
| One Electron Energy | -6690.43359819 | Eh |
| Two Electron Energy | 2800.76440597 | Eh |
| Potential Energy | -3382.28791032 | Eh |
| Kinetic Energy | 1688.40291325 | Eh |
| Virial Ratio | 2.00324690 | |
| Dispersion correction | -0.018954439 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.75458 | -11.35452 | 2.40005 |
| y | -9.12644 | 9.48415 | 0.35770 |
| z | 6.39320 | -4.48872 | 1.90447 |
| μ [Debye] | 7.84063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88499707 | Eh |
| Final Single Point Energy | -1693.90395151 | |
| CPCM Dielectric | -0.03408601 | Eh |
| Nuclear Repulsion | 2195.78419515 | Eh |
| Dispersion correction | -0.018954439 | Eh |
Report data
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