GENERAL INFO
| Title: | Pyridaphenthion_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393413 |
| 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 | 1.909718 |
| P2 | O3 | 1.640674 |
| P2 | O4 | 1.584426 |
| P2 | O5 | 1.591444 |
| O3 | C10 | 1.351324 |
| O4 | C16 | 1.446800 |
| O5 | C17 | 1.441114 |
| O6 | C11 | 1.221867 |
| N7 | C9 | 1.426561 |
| N7 | N8 | 1.335932 |
| N7 | C11 | 1.383247 |
| N8 | C10 | 1.277672 |
| C9 | C14 | 1.388028 |
| C9 | C15 | 1.387673 |
| C10 | C12 | 1.423602 |
| C11 | C13 | 1.450037 |
| C12 | C13 | 1.344139 |
| C12 | H23 | 1.082081 |
| C13 | H24 | 1.081492 |
| C14 | H25 | 1.082498 |
| C14 | C18 | 1.386708 |
| C15 | C19 | 1.386988 |
| C15 | H26 | 1.081387 |
| C16 | C21 | 1.505560 |
| C16 | H27 | 1.091655 |
| C16 | H28 | 1.091036 |
| C17 | H30 | 1.091387 |
| C17 | H29 | 1.088962 |
| C17 | C22 | 1.507672 |
| C18 | C20 | 1.387905 |
| C18 | H31 | 1.082094 |
| C19 | C20 | 1.388038 |
| C19 | H32 | 1.082115 |
| C20 | H33 | 1.082158 |
| C21 | H35 | 1.090302 |
| C21 | H34 | 1.090110 |
| C21 | H36 | 1.090286 |
| C22 | H38 | 1.090744 |
| C22 | H37 | 1.090774 |
| C22 | H39 | 1.090352 |
Solvation input
| CPCM Dielectric | -0.03521266Eh |
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 | -1693.88591947 | Eh |
| Nuclear Repulsion | 2202.08082354 | Eh |
| Electronic Energy | -3895.96674301 | Eh |
| One Electron Energy | -6702.78005399 | Eh |
| Two Electron Energy | 2806.81331098 | Eh |
| Potential Energy | -3382.27968701 | Eh |
| Kinetic Energy | 1688.39376754 | Eh |
| Virial Ratio | 2.00325289 | |
| Dispersion correction | -0.019403694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.60096 | -10.59775 | 2.00321 |
| y | -11.46940 | 11.07999 | -0.38941 |
| z | 8.83830 | -6.98050 | 1.85780 |
| μ [Debye] | 7.01459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88591947 | Eh |
| Final Single Point Energy | -1693.90532317 | |
| CPCM Dielectric | -0.03521266 | Eh |
| Nuclear Repulsion | 2202.08082354 | Eh |
| Dispersion correction | -0.019403694 | Eh |
Report data
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