GENERAL INFO
| Title: | Pyridaphenthion_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393458 |
| 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 | 1.915469 |
| P2 | O5 | 1.586696 |
| P2 | O4 | 1.585128 |
| P2 | O3 | 1.640730 |
| O3 | C10 | 1.351878 |
| O4 | C16 | 1.441300 |
| O5 | C17 | 1.444791 |
| O6 | C11 | 1.221875 |
| N7 | C11 | 1.383156 |
| N7 | N8 | 1.335452 |
| N7 | C9 | 1.426197 |
| N8 | C10 | 1.277785 |
| C9 | C14 | 1.388116 |
| C9 | C15 | 1.387539 |
| C10 | C12 | 1.423487 |
| C11 | C13 | 1.450201 |
| C12 | H23 | 1.081973 |
| C12 | C13 | 1.344340 |
| C13 | H24 | 1.081451 |
| C14 | H25 | 1.082532 |
| C14 | C18 | 1.386490 |
| C15 | H26 | 1.081320 |
| C15 | C19 | 1.387083 |
| C16 | H27 | 1.091578 |
| C16 | C21 | 1.508247 |
| C16 | H28 | 1.088805 |
| C17 | H29 | 1.089331 |
| C17 | H30 | 1.091616 |
| C17 | C22 | 1.507149 |
| C18 | H31 | 1.082142 |
| C18 | C20 | 1.387857 |
| C19 | H32 | 1.082076 |
| C19 | C20 | 1.388135 |
| C20 | H33 | 1.082177 |
| C21 | H35 | 1.090227 |
| C21 | H34 | 1.090678 |
| C21 | H36 | 1.090748 |
| C22 | H37 | 1.090750 |
| C22 | H38 | 1.089799 |
| C22 | H39 | 1.090408 |
Solvation input
| CPCM Dielectric | -0.03243086Eh |
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 | -1693.88505317 | Eh |
| Nuclear Repulsion | 2207.41143815 | Eh |
| Electronic Energy | -3901.29649132 | Eh |
| One Electron Energy | -6713.72340649 | Eh |
| Two Electron Energy | 2812.42691517 | Eh |
| Potential Energy | -3382.29246477 | Eh |
| Kinetic Energy | 1688.40741160 | Eh |
| Virial Ratio | 2.00324427 | |
| Dispersion correction | -0.019459341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.26024 | -11.06319 | 2.19705 |
| y | -13.15088 | 12.91268 | -0.23820 |
| z | -3.74431 | 3.70916 | -0.03515 |
| μ [Debye] | 5.61789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88505317 | Eh |
| Final Single Point Energy | -1693.90451251 | |
| CPCM Dielectric | -0.03243086 | Eh |
| Nuclear Repulsion | 2207.41143815 | Eh |
| Dispersion correction | -0.019459341 | Eh |
Report data
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