GENERAL INFO
| Title: | Pyridaphenthion_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393401 |
| 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 | 1.913345 |
| P2 | O4 | 1.586997 |
| P2 | O5 | 1.585509 |
| P2 | O3 | 1.641433 |
| O3 | C10 | 1.354264 |
| O4 | C16 | 1.443595 |
| O5 | C17 | 1.443456 |
| O6 | C11 | 1.221813 |
| N7 | C9 | 1.426412 |
| N7 | N8 | 1.336384 |
| N7 | C11 | 1.384661 |
| N8 | C10 | 1.277229 |
| C9 | C15 | 1.388661 |
| C9 | C14 | 1.387963 |
| C10 | C12 | 1.423999 |
| C11 | C13 | 1.449792 |
| C12 | C13 | 1.343991 |
| C12 | H23 | 1.081958 |
| C13 | H24 | 1.081521 |
| C14 | C18 | 1.386921 |
| C14 | H25 | 1.081123 |
| C15 | H26 | 1.082502 |
| C15 | C19 | 1.386354 |
| C16 | C21 | 1.508275 |
| C16 | H27 | 1.088515 |
| C16 | H28 | 1.091694 |
| C17 | H30 | 1.088463 |
| C17 | C22 | 1.508947 |
| C17 | H29 | 1.091884 |
| C18 | C20 | 1.387954 |
| C18 | H31 | 1.082091 |
| C19 | H32 | 1.082130 |
| C19 | C20 | 1.387779 |
| C20 | H33 | 1.082196 |
| C21 | H36 | 1.090769 |
| C21 | H34 | 1.090560 |
| C21 | H35 | 1.090479 |
| C22 | H39 | 1.090275 |
| C22 | H38 | 1.090770 |
| C22 | H37 | 1.090307 |
Solvation input
| CPCM Dielectric | -0.03353384Eh |
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 | -1693.88449839 | Eh |
| Nuclear Repulsion | 2231.72694855 | Eh |
| Electronic Energy | -3925.61144694 | Eh |
| One Electron Energy | -6761.80501552 | Eh |
| Two Electron Energy | 2836.19356858 | Eh |
| Potential Energy | -3382.27086963 | Eh |
| Kinetic Energy | 1688.38637124 | Eh |
| Virial Ratio | 2.00325644 | |
| Dispersion correction | -0.020414212 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.80757 | 2.25665 | 0.44909 |
| y | -3.66186 | 3.47123 | -0.19062 |
| z | 1.68486 | -1.75090 | -0.06604 |
| μ [Debye] | 1.25137 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88449839 | Eh |
| Final Single Point Energy | -1693.9049126 | |
| CPCM Dielectric | -0.03353384 | Eh |
| Nuclear Repulsion | 2231.72694855 | Eh |
| Dispersion correction | -0.020414212 | Eh |
Report data
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