GENERAL INFO
| Title: | Pyridaphenthion_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393409 |
| 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 | 1.915842 |
| P2 | O4 | 1.583479 |
| P2 | O3 | 1.645943 |
| P2 | O5 | 1.587795 |
| O3 | C10 | 1.352027 |
| O4 | C16 | 1.442969 |
| O5 | C17 | 1.441584 |
| O6 | C11 | 1.221713 |
| N7 | C9 | 1.427106 |
| N7 | N8 | 1.333157 |
| N7 | C11 | 1.383387 |
| N8 | C10 | 1.278728 |
| C9 | C15 | 1.386700 |
| C9 | C14 | 1.386785 |
| C10 | C12 | 1.422781 |
| C11 | C13 | 1.448956 |
| C12 | C13 | 1.345440 |
| C12 | H23 | 1.081989 |
| C13 | H24 | 1.081545 |
| C14 | H25 | 1.081995 |
| C14 | C18 | 1.386691 |
| C15 | H26 | 1.082634 |
| C15 | C19 | 1.386975 |
| C16 | H28 | 1.088992 |
| C16 | C21 | 1.507512 |
| C16 | H27 | 1.090790 |
| C17 | H30 | 1.088697 |
| C17 | C22 | 1.508867 |
| C17 | H29 | 1.091805 |
| C18 | H31 | 1.082068 |
| C18 | C20 | 1.388566 |
| C19 | H32 | 1.082075 |
| C19 | C20 | 1.387895 |
| C20 | H33 | 1.082224 |
| C21 | H35 | 1.090316 |
| C21 | H34 | 1.090987 |
| C21 | H36 | 1.088590 |
| C22 | H38 | 1.090257 |
| C22 | H39 | 1.090637 |
| C22 | H37 | 1.090757 |
Solvation input
| CPCM Dielectric | -0.03357180Eh |
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 | -1693.88183224 | Eh |
| Nuclear Repulsion | 2232.23401299 | Eh |
| Electronic Energy | -3926.11584523 | Eh |
| One Electron Energy | -6762.92481675 | Eh |
| Two Electron Energy | 2836.80897153 | Eh |
| Potential Energy | -3382.27531799 | Eh |
| Kinetic Energy | 1688.39348575 | Eh |
| Virial Ratio | 2.00325063 | |
| Dispersion correction | -0.021343156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.38410 | -1.84954 | 1.53457 |
| y | -2.85217 | 3.54532 | 0.69315 |
| z | -3.49650 | 3.30319 | -0.19330 |
| μ [Debye] | 4.30812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88183224 | Eh |
| Final Single Point Energy | -1693.90317539 | |
| CPCM Dielectric | -0.0335718 | Eh |
| Nuclear Repulsion | 2232.23401299 | Eh |
| Dispersion correction | -0.021343156 | Eh |
Report data
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