GENERAL INFO
| Title: | Pyridaphenthion_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393417 |
| 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 | 1.914052 |
| P2 | O3 | 1.638192 |
| P2 | O4 | 1.589546 |
| P2 | O5 | 1.588171 |
| O3 | C10 | 1.348584 |
| O4 | C16 | 1.443116 |
| O5 | C17 | 1.442502 |
| O6 | C11 | 1.222586 |
| N7 | N8 | 1.336369 |
| N7 | C11 | 1.380087 |
| N7 | C9 | 1.427348 |
| N8 | C10 | 1.278428 |
| C9 | C15 | 1.386331 |
| C9 | C14 | 1.386303 |
| C10 | C12 | 1.424673 |
| C11 | C13 | 1.450497 |
| C12 | H23 | 1.081895 |
| C12 | C13 | 1.344129 |
| C13 | H24 | 1.081671 |
| C14 | H25 | 1.082442 |
| C14 | C18 | 1.386872 |
| C15 | H26 | 1.082506 |
| C15 | C19 | 1.387511 |
| C16 | C21 | 1.506133 |
| C16 | H27 | 1.091246 |
| C16 | H28 | 1.089916 |
| C17 | H29 | 1.088506 |
| C17 | H30 | 1.092091 |
| C17 | C22 | 1.510020 |
| C18 | H31 | 1.082041 |
| C18 | C20 | 1.388633 |
| C19 | H32 | 1.082268 |
| C19 | C20 | 1.387832 |
| C20 | H33 | 1.082022 |
| C21 | H35 | 1.090434 |
| C21 | H36 | 1.090539 |
| C21 | H34 | 1.090376 |
| C22 | H37 | 1.091045 |
| C22 | H38 | 1.091138 |
| C22 | H39 | 1.090525 |
Solvation input
| CPCM Dielectric | -0.03346128Eh |
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 | -1693.88545153 | Eh |
| Nuclear Repulsion | 2222.37359686 | Eh |
| Electronic Energy | -3916.25904839 | Eh |
| One Electron Energy | -6743.33866433 | Eh |
| Two Electron Energy | 2827.07961595 | Eh |
| Potential Energy | -3382.28685903 | Eh |
| Kinetic Energy | 1688.40140750 | Eh |
| Virial Ratio | 2.00324807 | |
| Dispersion correction | -0.020599755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.97302 | -7.93317 | 2.03985 |
| y | -13.15558 | 12.48958 | -0.66600 |
| z | -11.25785 | 10.72589 | -0.53196 |
| μ [Debye] | 5.61933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88545153 | Eh |
| Final Single Point Energy | -1693.90605128 | |
| CPCM Dielectric | -0.03346128 | Eh |
| Nuclear Repulsion | 2222.37359686 | Eh |
| Dispersion correction | -0.020599755 | Eh |
Report data
This HTML file
