GENERAL INFO
| Title: | Pyridaphenthion_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393437 |
| 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 | 1.915771 |
| P2 | O3 | 1.637669 |
| P2 | O4 | 1.589190 |
| P2 | O5 | 1.587855 |
| O3 | C10 | 1.350600 |
| O4 | C16 | 1.442056 |
| O5 | C17 | 1.445483 |
| O6 | C11 | 1.222111 |
| N7 | C9 | 1.426962 |
| N7 | C11 | 1.381829 |
| N7 | N8 | 1.335777 |
| N8 | C10 | 1.278576 |
| C9 | C15 | 1.386697 |
| C9 | C14 | 1.386820 |
| C10 | C12 | 1.423604 |
| C11 | C13 | 1.450010 |
| C12 | H23 | 1.081953 |
| C12 | C13 | 1.344395 |
| C13 | H24 | 1.081457 |
| C14 | H25 | 1.081943 |
| C14 | C18 | 1.386782 |
| C15 | C19 | 1.387179 |
| C15 | H26 | 1.082474 |
| C16 | H27 | 1.090257 |
| C16 | C21 | 1.507254 |
| C16 | H28 | 1.089273 |
| C17 | C22 | 1.507421 |
| C17 | H30 | 1.089036 |
| C17 | H29 | 1.093033 |
| C18 | H31 | 1.082029 |
| C18 | C20 | 1.388332 |
| C19 | H32 | 1.082125 |
| C19 | C20 | 1.387824 |
| C20 | H33 | 1.082118 |
| C21 | H36 | 1.090416 |
| C21 | H35 | 1.090844 |
| C21 | H34 | 1.090504 |
| C22 | H37 | 1.089897 |
| C22 | H39 | 1.090712 |
| C22 | H38 | 1.089180 |
Solvation input
| CPCM Dielectric | -0.03278079Eh |
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 | -1693.88463917 | Eh |
| Nuclear Repulsion | 2213.68464511 | Eh |
| Electronic Energy | -3907.56928428 | Eh |
| One Electron Energy | -6726.00527474 | Eh |
| Two Electron Energy | 2818.43599045 | Eh |
| Potential Energy | -3382.28854003 | Eh |
| Kinetic Energy | 1688.40390085 | Eh |
| Virial Ratio | 2.00324611 | |
| Dispersion correction | -0.020096455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.46765 | -9.41074 | 2.05691 |
| y | -14.71190 | 14.07859 | -0.63331 |
| z | -6.23230 | 5.36709 | -0.86522 |
| μ [Debye] | 5.89596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88463917 | Eh |
| Final Single Point Energy | -1693.90473563 | |
| CPCM Dielectric | -0.03278079 | Eh |
| Nuclear Repulsion | 2213.68464511 | Eh |
| Dispersion correction | -0.020096455 | Eh |
Report data
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