GENERAL INFO
| Title: | Pyridaphenthion_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393407 |
| 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 | 1.914442 |
| P2 | O5 | 1.585800 |
| P2 | O4 | 1.583224 |
| P2 | O3 | 1.646375 |
| O3 | C10 | 1.347994 |
| O4 | C16 | 1.444029 |
| O5 | C17 | 1.442906 |
| O6 | C11 | 1.222124 |
| N7 | C9 | 1.427329 |
| N7 | C11 | 1.381560 |
| N7 | N8 | 1.336698 |
| N8 | C10 | 1.278557 |
| C9 | C15 | 1.385866 |
| C9 | C14 | 1.387100 |
| C10 | C12 | 1.424431 |
| C11 | C13 | 1.449681 |
| C12 | H23 | 1.082076 |
| C12 | C13 | 1.344219 |
| C13 | H24 | 1.081488 |
| C14 | H25 | 1.081793 |
| C14 | C18 | 1.386506 |
| C15 | C19 | 1.387415 |
| C15 | H26 | 1.082013 |
| C16 | H27 | 1.089845 |
| C16 | H28 | 1.090649 |
| C16 | C21 | 1.505925 |
| C17 | H30 | 1.088496 |
| C17 | H29 | 1.091638 |
| C17 | C22 | 1.508713 |
| C18 | H31 | 1.081898 |
| C18 | C20 | 1.388373 |
| C19 | H32 | 1.081848 |
| C19 | C20 | 1.387435 |
| C20 | H33 | 1.082210 |
| C21 | H36 | 1.090434 |
| C21 | H35 | 1.090000 |
| C21 | H34 | 1.090461 |
| C22 | H38 | 1.090042 |
| C22 | H39 | 1.090437 |
| C22 | H37 | 1.090732 |
Solvation input
| CPCM Dielectric | -0.03316438Eh |
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 | -1693.88350896 | Eh |
| Nuclear Repulsion | 2226.94110580 | Eh |
| Electronic Energy | -3920.82461476 | Eh |
| One Electron Energy | -6752.34914082 | Eh |
| Two Electron Energy | 2831.52452606 | Eh |
| Potential Energy | -3382.29139094 | Eh |
| Kinetic Energy | 1688.40788198 | Eh |
| Virial Ratio | 2.00324307 | |
| Dispersion correction | -0.020732135 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.72161 | -3.13794 | 1.58367 |
| y | -1.37575 | 1.63409 | 0.25833 |
| z | -3.94840 | 4.05855 | 0.11015 |
| μ [Debye] | 4.08817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88350896 | Eh |
| Final Single Point Energy | -1693.9042411 | |
| CPCM Dielectric | -0.03316438 | Eh |
| Nuclear Repulsion | 2226.9411058 | Eh |
| Dispersion correction | -0.020732135 | Eh |
Report data
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