GENERAL INFO
| Title: | Pyridaphenthion_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393426 |
| 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 | 1.914005 |
| P2 | O5 | 1.588010 |
| P2 | O4 | 1.587157 |
| P2 | O3 | 1.635573 |
| O3 | C10 | 1.352406 |
| O4 | C16 | 1.441412 |
| O5 | C17 | 1.440965 |
| O6 | C11 | 1.221968 |
| N7 | C9 | 1.425750 |
| N7 | C11 | 1.383967 |
| N7 | N8 | 1.336002 |
| N8 | C10 | 1.277119 |
| C9 | C15 | 1.388231 |
| C9 | C14 | 1.388430 |
| C10 | C12 | 1.423369 |
| C11 | C13 | 1.449842 |
| C12 | C13 | 1.344106 |
| C12 | H23 | 1.081814 |
| C13 | H24 | 1.081382 |
| C14 | C18 | 1.386533 |
| C14 | H25 | 1.081250 |
| C15 | H26 | 1.082713 |
| C15 | C19 | 1.386497 |
| C16 | H28 | 1.088441 |
| C16 | H27 | 1.090618 |
| C16 | C21 | 1.507553 |
| C17 | H30 | 1.092451 |
| C17 | C22 | 1.505683 |
| C17 | H29 | 1.091474 |
| C18 | C20 | 1.388093 |
| C18 | H31 | 1.082148 |
| C19 | C20 | 1.387639 |
| C19 | H32 | 1.082083 |
| C20 | H33 | 1.082140 |
| C21 | H35 | 1.090153 |
| C21 | H36 | 1.089914 |
| C21 | H34 | 1.090889 |
| C22 | H39 | 1.090534 |
| C22 | H37 | 1.089912 |
| C22 | H38 | 1.090002 |
Solvation input
| CPCM Dielectric | -0.03314227Eh |
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 | -1693.88431105 | Eh |
| Nuclear Repulsion | 2204.34312965 | Eh |
| Electronic Energy | -3898.22744070 | Eh |
| One Electron Energy | -6707.55325153 | Eh |
| Two Electron Energy | 2809.32581083 | Eh |
| Potential Energy | -3382.30158743 | Eh |
| Kinetic Energy | 1688.41727638 | Eh |
| Virial Ratio | 2.00323796 | |
| Dispersion correction | -0.019175193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.50234 | -8.18719 | 2.31515 |
| y | -15.27594 | 14.75712 | -0.51882 |
| z | 4.47851 | -3.87965 | 0.59886 |
| μ [Debye] | 6.21974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88431105 | Eh |
| Final Single Point Energy | -1693.90348624 | |
| CPCM Dielectric | -0.03314227 | Eh |
| Nuclear Repulsion | 2204.34312965 | Eh |
| Dispersion correction | -0.019175193 | Eh |
Report data
This HTML file
