GENERAL INFO
| Title: | Pyridaphenthion_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393467 |
| 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 | 1.913094 |
| P2 | O5 | 1.588647 |
| P2 | O4 | 1.586030 |
| P2 | O3 | 1.640393 |
| O3 | C10 | 1.359822 |
| O4 | C16 | 1.442568 |
| O5 | C17 | 1.443729 |
| O6 | C11 | 1.221340 |
| N7 | C9 | 1.427359 |
| N7 | N8 | 1.332945 |
| N7 | C11 | 1.386238 |
| N8 | C10 | 1.277200 |
| C9 | C15 | 1.388257 |
| C9 | C14 | 1.388863 |
| C10 | C12 | 1.423136 |
| C11 | C13 | 1.449513 |
| C12 | C13 | 1.345129 |
| C12 | H23 | 1.081865 |
| C13 | H24 | 1.081534 |
| C14 | H25 | 1.082324 |
| C14 | C18 | 1.386071 |
| C15 | H26 | 1.081018 |
| C15 | C19 | 1.387119 |
| C16 | H28 | 1.092060 |
| C16 | C21 | 1.509147 |
| C16 | H27 | 1.088599 |
| C17 | H30 | 1.088499 |
| C17 | H29 | 1.091635 |
| C17 | C22 | 1.508169 |
| C18 | C20 | 1.387849 |
| C18 | H31 | 1.082072 |
| C19 | C20 | 1.387766 |
| C19 | H32 | 1.082119 |
| C20 | H33 | 1.082182 |
| C21 | H36 | 1.090522 |
| C21 | H35 | 1.090793 |
| C21 | H34 | 1.089602 |
| C22 | H38 | 1.090311 |
| C22 | H37 | 1.090893 |
| C22 | H39 | 1.090497 |
Solvation input
| CPCM Dielectric | -0.03192202Eh |
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 | -1693.88276596 | Eh |
| Nuclear Repulsion | 2228.23426999 | Eh |
| Electronic Energy | -3922.11703594 | Eh |
| One Electron Energy | -6754.69086688 | Eh |
| Two Electron Energy | 2832.57383094 | Eh |
| Potential Energy | -3382.26819890 | Eh |
| Kinetic Energy | 1688.38543294 | Eh |
| Virial Ratio | 2.00325597 | |
| Dispersion correction | -0.020663958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.06076 | 1.55646 | 0.49570 |
| y | -4.32130 | 4.22008 | -0.10122 |
| z | 0.04063 | -0.09242 | -0.05179 |
| μ [Debye] | 1.29268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88276596 | Eh |
| Final Single Point Energy | -1693.90342992 | |
| CPCM Dielectric | -0.03192202 | Eh |
| Nuclear Repulsion | 2228.23426999 | Eh |
| Dispersion correction | -0.020663958 | Eh |
Report data
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