GENERAL INFO
| Title: | Pyridaphenthion_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393457 |
| 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 | 1.911919 |
| P2 | O5 | 1.589994 |
| P2 | O4 | 1.580053 |
| P2 | O3 | 1.644820 |
| O3 | C10 | 1.349441 |
| O4 | C16 | 1.448986 |
| O5 | C17 | 1.443327 |
| O6 | C11 | 1.221696 |
| N7 | C11 | 1.383998 |
| N7 | N8 | 1.336724 |
| N7 | C9 | 1.425819 |
| N8 | C10 | 1.277875 |
| C9 | C14 | 1.388066 |
| C9 | C15 | 1.388778 |
| C10 | C12 | 1.423781 |
| C11 | C13 | 1.450230 |
| C12 | C13 | 1.343829 |
| C12 | H23 | 1.082163 |
| C13 | H24 | 1.081451 |
| C14 | H25 | 1.081395 |
| C14 | C18 | 1.386953 |
| C15 | H26 | 1.082678 |
| C15 | C19 | 1.386511 |
| C16 | H28 | 1.089740 |
| C16 | C21 | 1.507018 |
| C16 | H27 | 1.091232 |
| C17 | H29 | 1.089150 |
| C17 | C22 | 1.507201 |
| C17 | H30 | 1.090503 |
| C18 | C20 | 1.388276 |
| C18 | H31 | 1.082128 |
| C19 | H32 | 1.082128 |
| C19 | C20 | 1.388092 |
| C20 | H33 | 1.082167 |
| C21 | H36 | 1.090060 |
| C21 | H34 | 1.090797 |
| C21 | H35 | 1.090349 |
| C22 | H39 | 1.090512 |
| C22 | H38 | 1.090786 |
| C22 | H37 | 1.090319 |
Solvation input
| CPCM Dielectric | -0.03200500Eh |
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 | -1693.88516559 | Eh |
| Nuclear Repulsion | 2217.05045701 | Eh |
| Electronic Energy | -3910.93562260 | Eh |
| One Electron Energy | -6732.54820753 | Eh |
| Two Electron Energy | 2821.61258492 | Eh |
| Potential Energy | -3382.27184804 | Eh |
| Kinetic Energy | 1688.38668245 | Eh |
| Virial Ratio | 2.00325665 | |
| Dispersion correction | -0.019989824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.88299 | -6.26594 | 1.61705 |
| y | -8.09622 | 8.12383 | 0.02761 |
| z | 9.75847 | -7.69507 | 2.06340 |
| μ [Debye] | 6.66380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88516559 | Eh |
| Final Single Point Energy | -1693.90515541 | |
| CPCM Dielectric | -0.032005 | Eh |
| Nuclear Repulsion | 2217.05045701 | Eh |
| Dispersion correction | -0.019989824 | Eh |
Report data
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