GENERAL INFO
| Title: | Pyridaphenthion_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393448 |
| 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 | 1.913529 |
| P2 | O4 | 1.586914 |
| P2 | O3 | 1.637717 |
| P2 | O5 | 1.585490 |
| O3 | C10 | 1.352245 |
| O4 | C16 | 1.440323 |
| O5 | C17 | 1.441511 |
| O6 | C11 | 1.221889 |
| N7 | C9 | 1.426070 |
| N7 | C11 | 1.383623 |
| N7 | N8 | 1.335727 |
| N8 | C10 | 1.277496 |
| C9 | C15 | 1.388029 |
| C9 | C14 | 1.387882 |
| C10 | C12 | 1.423109 |
| C11 | C13 | 1.449978 |
| C12 | C13 | 1.344335 |
| C12 | H23 | 1.081974 |
| C13 | H24 | 1.081427 |
| C14 | C18 | 1.386359 |
| C14 | H25 | 1.082877 |
| C15 | H26 | 1.081416 |
| C15 | C19 | 1.386690 |
| C16 | C21 | 1.508665 |
| C16 | H27 | 1.088762 |
| C16 | H28 | 1.091773 |
| C17 | C22 | 1.505949 |
| C17 | H30 | 1.092080 |
| C17 | H29 | 1.091517 |
| C18 | H31 | 1.082061 |
| C18 | C20 | 1.387918 |
| C19 | C20 | 1.388115 |
| C19 | H32 | 1.082236 |
| C20 | H33 | 1.082124 |
| C21 | H36 | 1.090146 |
| C21 | H35 | 1.090676 |
| C21 | H34 | 1.090548 |
| C22 | H39 | 1.090098 |
| C22 | H37 | 1.090201 |
| C22 | H38 | 1.090803 |
Solvation input
| CPCM Dielectric | -0.03319208Eh |
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 | -1693.88554180 | Eh |
| Nuclear Repulsion | 2211.70144684 | Eh |
| Electronic Energy | -3905.58698864 | Eh |
| One Electron Energy | -6722.25959923 | Eh |
| Two Electron Energy | 2816.67261059 | Eh |
| Potential Energy | -3382.30087892 | Eh |
| Kinetic Energy | 1688.41533711 | Eh |
| Virial Ratio | 2.00323985 | |
| Dispersion correction | -0.019326395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.43058 | -5.29120 | 2.13938 |
| y | -8.51203 | 8.19038 | -0.32166 |
| z | 3.09403 | -2.56974 | 0.52429 |
| μ [Debye] | 5.65817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.8855418 | Eh |
| Final Single Point Energy | -1693.9048682 | |
| CPCM Dielectric | -0.03319208 | Eh |
| Nuclear Repulsion | 2211.70144684 | Eh |
| Dispersion correction | -0.019326395 | Eh |
Report data
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