GENERAL INFO
| Title: | Pyridaphenthion_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393463 |
| 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 | 1.917206 |
| P2 | O3 | 1.647616 |
| P2 | O4 | 1.584777 |
| P2 | O5 | 1.580568 |
| O3 | C10 | 1.350369 |
| O4 | C16 | 1.446035 |
| O5 | C17 | 1.444050 |
| O6 | C11 | 1.221510 |
| N7 | N8 | 1.335694 |
| N7 | C11 | 1.383803 |
| N7 | C9 | 1.426173 |
| N8 | C10 | 1.277988 |
| C9 | C15 | 1.388103 |
| C9 | C14 | 1.388918 |
| C10 | C12 | 1.423303 |
| C11 | C13 | 1.450840 |
| C12 | H23 | 1.081893 |
| C12 | C13 | 1.344520 |
| C13 | H24 | 1.081494 |
| C14 | H25 | 1.082708 |
| C14 | C18 | 1.386149 |
| C15 | H26 | 1.081077 |
| C15 | C19 | 1.387329 |
| C16 | H28 | 1.089467 |
| C16 | C21 | 1.506478 |
| C16 | H27 | 1.092042 |
| C17 | H30 | 1.091018 |
| C17 | C22 | 1.506025 |
| C17 | H29 | 1.090369 |
| C18 | C20 | 1.387948 |
| C18 | H31 | 1.082172 |
| C19 | C20 | 1.387846 |
| C19 | H32 | 1.082118 |
| C20 | H33 | 1.082211 |
| C21 | H34 | 1.090734 |
| C21 | H36 | 1.090243 |
| C21 | H35 | 1.090454 |
| C22 | H37 | 1.090860 |
| C22 | H38 | 1.090317 |
| C22 | H39 | 1.090811 |
Solvation input
| CPCM Dielectric | -0.02940900Eh |
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 | -1693.88477086 | Eh |
| Nuclear Repulsion | 2232.72715443 | Eh |
| Electronic Energy | -3926.61192529 | Eh |
| One Electron Energy | -6763.95560082 | Eh |
| Two Electron Energy | 2837.34367553 | Eh |
| Potential Energy | -3382.28236644 | Eh |
| Kinetic Energy | 1688.39759558 | Eh |
| Virial Ratio | 2.00324993 | |
| Dispersion correction | -0.021014844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.05162 | -4.44699 | 1.60463 |
| y | -10.99798 | 10.90335 | -0.09463 |
| z | 2.57606 | -1.80095 | 0.77511 |
| μ [Debye] | 4.53595 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88477086 | Eh |
| Final Single Point Energy | -1693.9057857 | |
| CPCM Dielectric | -0.029409 | Eh |
| Nuclear Repulsion | 2232.72715443 | Eh |
| Dispersion correction | -0.021014844 | Eh |
Report data
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