GENERAL INFO
| Title: | Pyridaphenthion_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393474 |
| 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 | 1.912813 |
| P2 | O5 | 1.585117 |
| P2 | O4 | 1.592377 |
| P2 | O3 | 1.631657 |
| O3 | C10 | 1.356679 |
| O4 | C16 | 1.443355 |
| O5 | C17 | 1.444110 |
| O6 | C11 | 1.221631 |
| N7 | N8 | 1.334128 |
| N7 | C11 | 1.382664 |
| N7 | C9 | 1.426816 |
| N8 | C10 | 1.276468 |
| C9 | C14 | 1.386827 |
| C9 | C15 | 1.387781 |
| C10 | C12 | 1.423479 |
| C11 | C13 | 1.449676 |
| C12 | C13 | 1.344758 |
| C12 | H23 | 1.081917 |
| C13 | H24 | 1.081463 |
| C14 | H25 | 1.081653 |
| C14 | C18 | 1.387251 |
| C15 | H26 | 1.082766 |
| C15 | C19 | 1.386423 |
| C16 | H27 | 1.088663 |
| C16 | H28 | 1.091725 |
| C16 | C21 | 1.508743 |
| C17 | H30 | 1.092021 |
| C17 | H29 | 1.091235 |
| C17 | C22 | 1.505923 |
| C18 | C20 | 1.388103 |
| C18 | H31 | 1.082051 |
| C19 | H32 | 1.082092 |
| C19 | C20 | 1.387944 |
| C20 | H33 | 1.082221 |
| C21 | H36 | 1.090419 |
| C21 | H34 | 1.090875 |
| C21 | H35 | 1.090780 |
| C22 | H39 | 1.090061 |
| C22 | H38 | 1.090204 |
| C22 | H37 | 1.090261 |
Solvation input
| CPCM Dielectric | -0.03454848Eh |
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 | -1693.88539148 | Eh |
| Nuclear Repulsion | 2226.60889868 | Eh |
| Electronic Energy | -3920.49429016 | Eh |
| One Electron Energy | -6751.50603593 | Eh |
| Two Electron Energy | 2831.01174577 | Eh |
| Potential Energy | -3382.28301897 | Eh |
| Kinetic Energy | 1688.39762749 | Eh |
| Virial Ratio | 2.00325028 | |
| Dispersion correction | -0.020170911 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.97026 | 3.34938 | 0.37912 |
| y | -10.61569 | 9.85893 | -0.75676 |
| z | 8.15214 | -7.31077 | 0.84138 |
| μ [Debye] | 3.03352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88539148 | Eh |
| Final Single Point Energy | -1693.90556239 | |
| CPCM Dielectric | -0.03454848 | Eh |
| Nuclear Repulsion | 2226.60889868 | Eh |
| Dispersion correction | -0.020170911 | Eh |
Report data
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