GENERAL INFO
| Title: | Pyridaphenthion_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393410 |
| 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 | 1.915650 |
| P2 | O4 | 1.586501 |
| P2 | O5 | 1.583138 |
| P2 | O3 | 1.646926 |
| O3 | C10 | 1.350891 |
| O4 | C16 | 1.441017 |
| O5 | C17 | 1.442377 |
| O6 | C11 | 1.221961 |
| N7 | C11 | 1.382905 |
| N7 | C9 | 1.427224 |
| N7 | N8 | 1.333408 |
| N8 | C10 | 1.278549 |
| C9 | C14 | 1.386943 |
| C9 | C15 | 1.386369 |
| C10 | C12 | 1.423023 |
| C11 | C13 | 1.449528 |
| C12 | H23 | 1.082018 |
| C12 | C13 | 1.345110 |
| C13 | H24 | 1.081522 |
| C14 | H25 | 1.082020 |
| C14 | C18 | 1.386495 |
| C15 | H26 | 1.082626 |
| C15 | C19 | 1.386883 |
| C16 | H27 | 1.088724 |
| C16 | C21 | 1.508192 |
| C16 | H28 | 1.091593 |
| C17 | C22 | 1.508034 |
| C17 | H29 | 1.089032 |
| C17 | H30 | 1.090445 |
| C18 | C20 | 1.388199 |
| C18 | H31 | 1.082087 |
| C19 | H32 | 1.081982 |
| C19 | C20 | 1.387746 |
| C20 | H33 | 1.081982 |
| C21 | H35 | 1.090395 |
| C21 | H34 | 1.090686 |
| C21 | H36 | 1.090085 |
| C22 | H39 | 1.090314 |
| C22 | H38 | 1.088298 |
| C22 | H37 | 1.090841 |
Solvation input
| CPCM Dielectric | -0.03332492Eh |
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 | -1693.88138653 | Eh |
| Nuclear Repulsion | 2233.01255458 | Eh |
| Electronic Energy | -3926.89394111 | Eh |
| One Electron Energy | -6764.51340538 | Eh |
| Two Electron Energy | 2837.61946427 | Eh |
| Potential Energy | -3382.28769074 | Eh |
| Kinetic Energy | 1688.40630421 | Eh |
| Virial Ratio | 2.00324275 | |
| Dispersion correction | -0.021267654 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.88964 | -1.60282 | 1.28682 |
| y | -5.58850 | 5.77588 | 0.18737 |
| z | 1.46359 | -0.47593 | 0.98766 |
| μ [Debye] | 4.15061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88138653 | Eh |
| Final Single Point Energy | -1693.90265419 | |
| CPCM Dielectric | -0.03332492 | Eh |
| Nuclear Repulsion | 2233.01255458 | Eh |
| Dispersion correction | -0.021267654 | Eh |
Report data
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