GENERAL INFO
| Title: | Pyridaphenthion_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393440 |
| 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 | 1.911250 |
| P2 | O5 | 1.589783 |
| P2 | O4 | 1.579377 |
| P2 | O3 | 1.645907 |
| O3 | C10 | 1.351224 |
| O4 | C16 | 1.449556 |
| O5 | C17 | 1.443967 |
| O6 | C11 | 1.221778 |
| N7 | N8 | 1.336709 |
| N7 | C11 | 1.384297 |
| N7 | C9 | 1.426629 |
| N8 | C10 | 1.277749 |
| C9 | C14 | 1.388353 |
| C9 | C15 | 1.387827 |
| C10 | C12 | 1.423567 |
| C11 | C13 | 1.449884 |
| C12 | H23 | 1.081966 |
| C12 | C13 | 1.343993 |
| C13 | H24 | 1.081539 |
| C14 | C18 | 1.386073 |
| C14 | H25 | 1.082462 |
| C15 | H26 | 1.080913 |
| C15 | C19 | 1.387084 |
| C16 | H28 | 1.091157 |
| C16 | H27 | 1.089502 |
| C16 | C21 | 1.506283 |
| C17 | H30 | 1.088594 |
| C17 | H29 | 1.091372 |
| C17 | C22 | 1.508147 |
| C18 | H31 | 1.081917 |
| C18 | C20 | 1.387858 |
| C19 | C20 | 1.387859 |
| C19 | H32 | 1.081939 |
| C20 | H33 | 1.082070 |
| C21 | H35 | 1.089871 |
| C21 | H36 | 1.090112 |
| C21 | H34 | 1.090926 |
| C22 | H38 | 1.089981 |
| C22 | H39 | 1.090417 |
| C22 | H37 | 1.090790 |
Solvation input
| CPCM Dielectric | -0.03400560Eh |
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 | -1693.88527636 | Eh |
| Nuclear Repulsion | 2202.87310396 | Eh |
| Electronic Energy | -3896.75838032 | Eh |
| One Electron Energy | -6704.56151501 | Eh |
| Two Electron Energy | 2807.80313469 | Eh |
| Potential Energy | -3382.27255968 | Eh |
| Kinetic Energy | 1688.38728332 | Eh |
| Virial Ratio | 2.00325636 | |
| Dispersion correction | -0.019249382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.47737 | -10.68954 | 2.78783 |
| y | 0.32138 | 0.92595 | 1.24732 |
| z | -4.88860 | 4.56265 | -0.32595 |
| μ [Debye] | 7.80711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88527636 | Eh |
| Final Single Point Energy | -1693.90452574 | |
| CPCM Dielectric | -0.0340056 | Eh |
| Nuclear Repulsion | 2202.87310396 | Eh |
| Dispersion correction | -0.019249382 | Eh |
Report data
This HTML file
