GENERAL INFO
| Title: | Pyridaphenthion_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393424 |
| 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 | 1.913917 |
| P2 | O4 | 1.590510 |
| P2 | O3 | 1.634005 |
| P2 | O5 | 1.586470 |
| O3 | C10 | 1.354920 |
| O4 | C16 | 1.443739 |
| O5 | C17 | 1.444192 |
| O6 | C11 | 1.221770 |
| N7 | C11 | 1.384197 |
| N7 | N8 | 1.335645 |
| N7 | C9 | 1.426144 |
| N8 | C10 | 1.275735 |
| C9 | C15 | 1.388541 |
| C9 | C14 | 1.389613 |
| C10 | C12 | 1.424269 |
| C11 | C13 | 1.450371 |
| C12 | H23 | 1.081880 |
| C12 | C13 | 1.344007 |
| C13 | H24 | 1.081578 |
| C14 | H25 | 1.082427 |
| C14 | C18 | 1.386150 |
| C15 | H26 | 1.081253 |
| C15 | C19 | 1.387439 |
| C16 | H28 | 1.091829 |
| C16 | C21 | 1.509139 |
| C16 | H27 | 1.088599 |
| C17 | H30 | 1.092144 |
| C17 | H29 | 1.088583 |
| C17 | C22 | 1.508112 |
| C18 | H31 | 1.082536 |
| C18 | C20 | 1.388097 |
| C19 | C20 | 1.388074 |
| C19 | H32 | 1.082291 |
| C20 | H33 | 1.082190 |
| C21 | H36 | 1.090010 |
| C21 | H34 | 1.090604 |
| C21 | H35 | 1.090562 |
| C22 | H37 | 1.090487 |
| C22 | H39 | 1.090247 |
| C22 | H38 | 1.090189 |
Solvation input
| CPCM Dielectric | -0.03265288Eh |
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 | -1693.88414443 | Eh |
| Nuclear Repulsion | 2225.70825740 | Eh |
| Electronic Energy | -3919.59240183 | Eh |
| One Electron Energy | -6749.90586673 | Eh |
| Two Electron Energy | 2830.31346490 | Eh |
| Potential Energy | -3382.27025719 | Eh |
| Kinetic Energy | 1688.38611276 | Eh |
| Virial Ratio | 2.00325638 | |
| Dispersion correction | -0.019897322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.31590 | 0.30967 | 0.62557 |
| y | -12.44523 | 11.58569 | -0.85955 |
| z | 8.96837 | -8.22453 | 0.74384 |
| μ [Debye] | 3.29793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88414443 | Eh |
| Final Single Point Energy | -1693.90404175 | |
| CPCM Dielectric | -0.03265288 | Eh |
| Nuclear Repulsion | 2225.7082574 | Eh |
| Dispersion correction | -0.019897322 | Eh |
Report data
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