GENERAL INFO
| Title: | Pyridaphenthion_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393469 |
| 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 | 1.910621 |
| P2 | O4 | 1.589115 |
| P2 | O3 | 1.629665 |
| P2 | O5 | 1.591700 |
| O3 | C10 | 1.363835 |
| O4 | C16 | 1.443559 |
| O5 | C17 | 1.443358 |
| O6 | C11 | 1.220613 |
| N7 | C9 | 1.426932 |
| N7 | C11 | 1.388483 |
| N7 | N8 | 1.331309 |
| N8 | C10 | 1.277755 |
| C9 | C15 | 1.387601 |
| C9 | C14 | 1.388941 |
| C10 | C12 | 1.421711 |
| C11 | C13 | 1.448624 |
| C12 | C13 | 1.345224 |
| C12 | H23 | 1.081732 |
| C13 | H24 | 1.081534 |
| C14 | H25 | 1.082694 |
| C14 | C18 | 1.386087 |
| C15 | H26 | 1.081121 |
| C15 | C19 | 1.387139 |
| C16 | H27 | 1.091915 |
| C16 | C21 | 1.508514 |
| C16 | H28 | 1.088297 |
| C17 | H30 | 1.088813 |
| C17 | H29 | 1.092040 |
| C17 | C22 | 1.509337 |
| C18 | H31 | 1.082082 |
| C18 | C20 | 1.387794 |
| C19 | C20 | 1.388157 |
| C19 | H32 | 1.082043 |
| C20 | H33 | 1.082143 |
| C21 | H35 | 1.090424 |
| C21 | H36 | 1.089995 |
| C21 | H34 | 1.090423 |
| C22 | H38 | 1.090773 |
| C22 | H39 | 1.090762 |
| C22 | H37 | 1.089250 |
Solvation input
| CPCM Dielectric | -0.03068440Eh |
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 | -1693.88327823 | Eh |
| Nuclear Repulsion | 2215.41642526 | Eh |
| Electronic Energy | -3909.29970349 | Eh |
| One Electron Energy | -6729.08422716 | Eh |
| Two Electron Energy | 2819.78452367 | Eh |
| Potential Energy | -3382.28487339 | Eh |
| Kinetic Energy | 1688.40159516 | Eh |
| Virial Ratio | 2.00324667 | |
| Dispersion correction | -0.020227177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.77400 | -0.98263 | 0.79137 |
| y | -12.62774 | 11.92581 | -0.70193 |
| z | 7.96719 | -7.18865 | 0.77854 |
| μ [Debye] | 3.33849 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88327823 | Eh |
| Final Single Point Energy | -1693.90350541 | |
| CPCM Dielectric | -0.0306844 | Eh |
| Nuclear Repulsion | 2215.41642526 | Eh |
| Dispersion correction | -0.020227177 | Eh |
Report data
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