GENERAL INFO
| Title: | Pyridaphenthion_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393461 |
| 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 | 1.916331 |
| P2 | O5 | 1.587144 |
| P2 | O4 | 1.585502 |
| P2 | O3 | 1.636992 |
| O3 | C10 | 1.352623 |
| O4 | C16 | 1.445128 |
| O5 | C17 | 1.443546 |
| O6 | C11 | 1.221904 |
| N7 | C9 | 1.426745 |
| N7 | N8 | 1.334965 |
| N7 | C11 | 1.382350 |
| N8 | C10 | 1.277606 |
| C9 | C15 | 1.387054 |
| C9 | C14 | 1.387360 |
| C10 | C12 | 1.423553 |
| C11 | C13 | 1.449827 |
| C12 | C13 | 1.344679 |
| C12 | H23 | 1.082020 |
| C13 | H24 | 1.081447 |
| C14 | H25 | 1.082711 |
| C14 | C18 | 1.386497 |
| C15 | H26 | 1.081741 |
| C15 | C19 | 1.387097 |
| C16 | H27 | 1.089195 |
| C16 | H28 | 1.092009 |
| C16 | C21 | 1.507215 |
| C17 | H29 | 1.089283 |
| C17 | H30 | 1.090992 |
| C17 | C22 | 1.506852 |
| C18 | H31 | 1.082057 |
| C18 | C20 | 1.387990 |
| C19 | C20 | 1.388327 |
| C19 | H32 | 1.082093 |
| C20 | H33 | 1.082197 |
| C21 | H35 | 1.090858 |
| C21 | H34 | 1.090263 |
| C21 | H36 | 1.089145 |
| C22 | H39 | 1.090291 |
| C22 | H37 | 1.090748 |
| C22 | H38 | 1.090461 |
Solvation input
| CPCM Dielectric | -0.03141115Eh |
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 | -1693.88405629 | Eh |
| Nuclear Repulsion | 2220.69737729 | Eh |
| Electronic Energy | -3914.58143358 | Eh |
| One Electron Energy | -6740.43570735 | Eh |
| Two Electron Energy | 2825.85427377 | Eh |
| Potential Energy | -3382.29061073 | Eh |
| Kinetic Energy | 1688.40655444 | Eh |
| Virial Ratio | 2.00324418 | |
| Dispersion correction | -0.020376531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.02185 | -6.70681 | 2.31504 |
| y | -12.88867 | 12.53172 | -0.35695 |
| z | -6.47619 | 6.24816 | -0.22803 |
| μ [Debye] | 5.98204 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88405629 | Eh |
| Final Single Point Energy | -1693.90443283 | |
| CPCM Dielectric | -0.03141115 | Eh |
| Nuclear Repulsion | 2220.69737729 | Eh |
| Dispersion correction | -0.020376531 | Eh |
Report data
This HTML file
