GENERAL INFO
| Title: | Pyridaphenthion_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393422 |
| 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 | 1.916063 |
| P2 | O4 | 1.588191 |
| P2 | O3 | 1.639483 |
| P2 | O5 | 1.586233 |
| O3 | C10 | 1.347670 |
| O4 | C16 | 1.443927 |
| O5 | C17 | 1.441575 |
| O6 | C11 | 1.221517 |
| N7 | N8 | 1.336989 |
| N7 | C11 | 1.383475 |
| N7 | C9 | 1.425665 |
| N8 | C10 | 1.277134 |
| C9 | C14 | 1.387687 |
| C9 | C15 | 1.388797 |
| C10 | C12 | 1.424217 |
| C11 | C13 | 1.450945 |
| C12 | C13 | 1.343543 |
| C12 | H23 | 1.081889 |
| C13 | H24 | 1.081533 |
| C14 | H25 | 1.080923 |
| C14 | C18 | 1.387253 |
| C15 | H26 | 1.082488 |
| C15 | C19 | 1.386267 |
| C16 | H27 | 1.088921 |
| C16 | C21 | 1.505905 |
| C16 | H28 | 1.088943 |
| C17 | H29 | 1.088737 |
| C17 | H30 | 1.091908 |
| C17 | C22 | 1.508511 |
| C18 | C20 | 1.387933 |
| C18 | H31 | 1.082002 |
| C19 | H32 | 1.082049 |
| C19 | C20 | 1.387850 |
| C20 | H33 | 1.082214 |
| C21 | H36 | 1.089514 |
| C21 | H35 | 1.089490 |
| C21 | H34 | 1.090759 |
| C22 | H39 | 1.090108 |
| C22 | H37 | 1.090678 |
| C22 | H38 | 1.089805 |
Solvation input
| CPCM Dielectric | -0.02965388Eh |
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 | -1693.88472720 | Eh |
| Nuclear Repulsion | 2222.58360702 | Eh |
| Electronic Energy | -3916.46833422 | Eh |
| One Electron Energy | -6743.70085923 | Eh |
| Two Electron Energy | 2827.23252501 | Eh |
| Potential Energy | -3382.29932659 | Eh |
| Kinetic Energy | 1688.41459939 | Eh |
| Virial Ratio | 2.00323980 | |
| Dispersion correction | -0.020567208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.01328 | -8.94091 | 2.07238 |
| y | -16.03098 | 15.45628 | -0.57470 |
| z | -8.04607 | 7.46031 | -0.58577 |
| μ [Debye] | 5.66550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.8847272 | Eh |
| Final Single Point Energy | -1693.90529441 | |
| CPCM Dielectric | -0.02965388 | Eh |
| Nuclear Repulsion | 2222.58360702 | Eh |
| Dispersion correction | -0.020567208 | Eh |
Report data
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