GENERAL INFO
| Title: | Pyridaphenthion_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393446 |
| 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 | 1.911450 |
| P2 | O5 | 1.581623 |
| P2 | O3 | 1.648623 |
| P2 | O4 | 1.587911 |
| O3 | C10 | 1.348969 |
| O4 | C16 | 1.444664 |
| O5 | C17 | 1.448926 |
| O6 | C11 | 1.221689 |
| N7 | C9 | 1.426458 |
| N7 | C11 | 1.382289 |
| N7 | N8 | 1.336456 |
| N8 | C10 | 1.277461 |
| C9 | C15 | 1.387769 |
| C9 | C14 | 1.388449 |
| C10 | C12 | 1.423981 |
| C11 | C13 | 1.450839 |
| C12 | C13 | 1.344166 |
| C12 | H23 | 1.081920 |
| C13 | H24 | 1.081527 |
| C14 | H25 | 1.082385 |
| C14 | C18 | 1.386243 |
| C15 | H26 | 1.081046 |
| C15 | C19 | 1.387262 |
| C16 | C21 | 1.505271 |
| C16 | H27 | 1.090613 |
| C16 | H28 | 1.089559 |
| C17 | C22 | 1.506270 |
| C17 | H29 | 1.091341 |
| C17 | H30 | 1.089174 |
| C18 | C20 | 1.387569 |
| C18 | H31 | 1.081960 |
| C19 | C20 | 1.387976 |
| C19 | H32 | 1.081990 |
| C20 | H33 | 1.082113 |
| C21 | H36 | 1.089678 |
| C21 | H34 | 1.090412 |
| C21 | H35 | 1.090721 |
| C22 | H37 | 1.090515 |
| C22 | H39 | 1.089511 |
| C22 | H38 | 1.089770 |
Solvation input
| CPCM Dielectric | -0.03195783Eh |
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 | -1693.88509201 | Eh |
| Nuclear Repulsion | 2238.23819092 | Eh |
| Electronic Energy | -3932.12328293 | Eh |
| One Electron Energy | -6774.69378291 | Eh |
| Two Electron Energy | 2842.57049998 | Eh |
| Potential Energy | -3382.27949094 | Eh |
| Kinetic Energy | 1688.39439892 | Eh |
| Virial Ratio | 2.00325202 | |
| Dispersion correction | -0.021535389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.07615 | -7.01005 | 2.06610 |
| y | -5.45477 | 5.99848 | 0.54371 |
| z | -15.94329 | 14.41263 | -1.53067 |
| μ [Debye] | 6.68031 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88509201 | Eh |
| Final Single Point Energy | -1693.9066274 | |
| CPCM Dielectric | -0.03195783 | Eh |
| Nuclear Repulsion | 2238.23819092 | Eh |
| Dispersion correction | -0.021535389 | Eh |
Report data
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