GENERAL INFO
| Title: | Pyridaphenthion_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393433 |
| 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 | 1.910704 |
| P2 | O3 | 1.639981 |
| P2 | O5 | 1.583257 |
| P2 | O4 | 1.591514 |
| O3 | C10 | 1.350607 |
| O4 | C16 | 1.441096 |
| O5 | C17 | 1.448329 |
| O6 | C11 | 1.221678 |
| N7 | N8 | 1.336450 |
| N7 | C11 | 1.382647 |
| N7 | C9 | 1.426349 |
| N8 | C10 | 1.277830 |
| C9 | C14 | 1.387213 |
| C9 | C15 | 1.387581 |
| C10 | C12 | 1.423828 |
| C11 | C13 | 1.449859 |
| C12 | H23 | 1.082025 |
| C12 | C13 | 1.343809 |
| C13 | H24 | 1.081481 |
| C14 | H25 | 1.081542 |
| C14 | C18 | 1.387041 |
| C15 | H26 | 1.082541 |
| C15 | C19 | 1.386616 |
| C16 | H27 | 1.091357 |
| C16 | C21 | 1.507692 |
| C16 | H28 | 1.088896 |
| C17 | H29 | 1.089300 |
| C17 | H30 | 1.091188 |
| C17 | C22 | 1.506840 |
| C18 | C20 | 1.388207 |
| C18 | H31 | 1.082064 |
| C19 | C20 | 1.387873 |
| C19 | H32 | 1.082040 |
| C20 | H33 | 1.082167 |
| C21 | H34 | 1.090274 |
| C21 | H36 | 1.090742 |
| C21 | H35 | 1.090658 |
| C22 | H38 | 1.090508 |
| C22 | H37 | 1.090026 |
| C22 | H39 | 1.089486 |
Solvation input
| CPCM Dielectric | -0.03546262Eh |
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 | -1693.88536417 | Eh |
| Nuclear Repulsion | 2209.78148961 | Eh |
| Electronic Energy | -3903.66685379 | Eh |
| One Electron Energy | -6718.11366872 | Eh |
| Two Electron Energy | 2814.44681493 | Eh |
| Potential Energy | -3382.28340877 | Eh |
| Kinetic Energy | 1688.39804459 | Eh |
| Virial Ratio | 2.00325002 | |
| Dispersion correction | -0.019727790 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.23945 | -10.02097 | 2.21847 |
| y | -3.70791 | 4.34907 | 0.64116 |
| z | -9.31668 | 8.06164 | -1.25504 |
| μ [Debye] | 6.68055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88536417 | Eh |
| Final Single Point Energy | -1693.90509196 | |
| CPCM Dielectric | -0.03546262 | Eh |
| Nuclear Repulsion | 2209.78148961 | Eh |
| Dispersion correction | -0.019727790 | Eh |
Report data
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