GENERAL INFO
| Title: | Pyridaphenthion_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393442 |
| 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 | 1.912779 |
| P2 | O4 | 1.587644 |
| P2 | O5 | 1.579763 |
| P2 | O3 | 1.647106 |
| O3 | C10 | 1.351720 |
| O4 | C16 | 1.442556 |
| O5 | C17 | 1.447907 |
| O6 | C11 | 1.221790 |
| N7 | C11 | 1.384657 |
| N7 | N8 | 1.335583 |
| N7 | C9 | 1.426349 |
| N8 | C10 | 1.277495 |
| C9 | C15 | 1.388386 |
| C9 | C14 | 1.388862 |
| C10 | C12 | 1.423211 |
| C11 | C13 | 1.450403 |
| C12 | C13 | 1.344386 |
| C12 | H23 | 1.081929 |
| C13 | H24 | 1.081490 |
| C14 | H25 | 1.082735 |
| C14 | C18 | 1.385785 |
| C15 | H26 | 1.081014 |
| C15 | C19 | 1.387412 |
| C16 | H27 | 1.088693 |
| C16 | C21 | 1.507831 |
| C16 | H28 | 1.091489 |
| C17 | H29 | 1.088911 |
| C17 | H30 | 1.090704 |
| C17 | C22 | 1.508439 |
| C18 | H31 | 1.082146 |
| C18 | C20 | 1.387740 |
| C19 | C20 | 1.387878 |
| C19 | H32 | 1.082190 |
| C20 | H33 | 1.082234 |
| C21 | H34 | 1.090547 |
| C21 | H36 | 1.090778 |
| C21 | H35 | 1.090099 |
| C22 | H38 | 1.091009 |
| C22 | H39 | 1.089203 |
| C22 | H37 | 1.089901 |
Solvation input
| CPCM Dielectric | -0.03368044Eh |
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 | -1693.88385521 | Eh |
| Nuclear Repulsion | 2225.51676159 | Eh |
| Electronic Energy | -3919.40061680 | Eh |
| One Electron Energy | -6749.88615038 | Eh |
| Two Electron Energy | 2830.48553358 | Eh |
| Potential Energy | -3382.27307867 | Eh |
| Kinetic Energy | 1688.38922347 | Eh |
| Virial Ratio | 2.00325436 | |
| Dispersion correction | -0.020145045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.05564 | -5.57084 | 2.48481 |
| y | -1.88450 | 2.17103 | 0.28652 |
| z | 8.08238 | -6.19186 | 1.89052 |
| μ [Debye] | 7.96943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88385521 | Eh |
| Final Single Point Energy | -1693.90400025 | |
| CPCM Dielectric | -0.03368044 | Eh |
| Nuclear Repulsion | 2225.51676159 | Eh |
| Dispersion correction | -0.020145045 | Eh |
Report data
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