GENERAL INFO
| Title: | Pyridaphenthion_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393455 |
| 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 | 1.912960 |
| P2 | O5 | 1.583430 |
| P2 | O3 | 1.647193 |
| P2 | O4 | 1.586675 |
| O3 | C10 | 1.349288 |
| O4 | C16 | 1.444519 |
| O5 | C17 | 1.447612 |
| O6 | C11 | 1.221698 |
| N7 | N8 | 1.337209 |
| N7 | C11 | 1.382937 |
| N7 | C9 | 1.426485 |
| N8 | C10 | 1.278140 |
| C9 | C14 | 1.387697 |
| C9 | C15 | 1.388501 |
| C10 | C12 | 1.424362 |
| C11 | C13 | 1.450458 |
| C12 | C13 | 1.343795 |
| C12 | H23 | 1.081893 |
| C13 | H24 | 1.081536 |
| C14 | H25 | 1.080704 |
| C14 | C18 | 1.387183 |
| C15 | H26 | 1.082502 |
| C15 | C19 | 1.386370 |
| C16 | H27 | 1.090122 |
| C16 | C21 | 1.505918 |
| C16 | H28 | 1.088938 |
| C17 | C22 | 1.507768 |
| C17 | H29 | 1.088582 |
| C17 | H30 | 1.090718 |
| C18 | C20 | 1.387698 |
| C18 | H31 | 1.082045 |
| C19 | H32 | 1.081922 |
| C19 | C20 | 1.387940 |
| C20 | H33 | 1.082142 |
| C21 | H35 | 1.090471 |
| C21 | H36 | 1.091331 |
| C21 | H34 | 1.090349 |
| C22 | H37 | 1.090017 |
| C22 | H39 | 1.089495 |
| C22 | H38 | 1.091109 |
Solvation input
| CPCM Dielectric | -0.03163384Eh |
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 | -1693.88378692 | Eh |
| Nuclear Repulsion | 2226.98357215 | Eh |
| Electronic Energy | -3920.86735907 | Eh |
| One Electron Energy | -6752.41398819 | Eh |
| Two Electron Energy | 2831.54662912 | Eh |
| Potential Energy | -3382.26648046 | Eh |
| Kinetic Energy | 1688.38269354 | Eh |
| Virial Ratio | 2.00325820 | |
| Dispersion correction | -0.020545120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.45747 | -8.15137 | 2.30610 |
| y | -7.68838 | 7.78540 | 0.09702 |
| z | -11.93820 | 10.35325 | -1.58495 |
| μ [Debye] | 7.11683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88378692 | Eh |
| Final Single Point Energy | -1693.90433204 | |
| CPCM Dielectric | -0.03163384 | Eh |
| Nuclear Repulsion | 2226.98357215 | Eh |
| Dispersion correction | -0.020545120 | Eh |
Report data
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