GENERAL INFO
| Title: | Pyridaphenthion_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393452 |
| 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 | 1.914469 |
| P2 | O4 | 1.585626 |
| P2 | O3 | 1.640961 |
| P2 | O5 | 1.585492 |
| O3 | C10 | 1.351564 |
| O4 | C16 | 1.444319 |
| O5 | C17 | 1.442385 |
| O6 | C11 | 1.222034 |
| N7 | C9 | 1.426534 |
| N7 | C11 | 1.382299 |
| N7 | N8 | 1.336209 |
| N8 | C10 | 1.277612 |
| C9 | C14 | 1.387975 |
| C9 | C15 | 1.387401 |
| C10 | C12 | 1.424092 |
| C11 | C13 | 1.450416 |
| C12 | H23 | 1.081884 |
| C12 | C13 | 1.344223 |
| C13 | H24 | 1.081514 |
| C14 | H25 | 1.082384 |
| C14 | C18 | 1.386565 |
| C15 | C19 | 1.387129 |
| C15 | H26 | 1.081827 |
| C16 | H28 | 1.089734 |
| C16 | C21 | 1.506319 |
| C16 | H27 | 1.091504 |
| C17 | H29 | 1.088715 |
| C17 | H30 | 1.091453 |
| C17 | C22 | 1.507662 |
| C18 | C20 | 1.387998 |
| C18 | H31 | 1.082208 |
| C19 | C20 | 1.388116 |
| C19 | H32 | 1.082168 |
| C20 | H33 | 1.082155 |
| C21 | H35 | 1.090537 |
| C21 | H36 | 1.090347 |
| C21 | H34 | 1.090337 |
| C22 | H37 | 1.090778 |
| C22 | H39 | 1.090614 |
| C22 | H38 | 1.090062 |
Solvation input
| CPCM Dielectric | -0.03287416Eh |
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 | -1693.88531216 | Eh |
| Nuclear Repulsion | 2203.93570021 | Eh |
| Electronic Energy | -3897.82101237 | Eh |
| One Electron Energy | -6706.70871891 | Eh |
| Two Electron Energy | 2808.88770654 | Eh |
| Potential Energy | -3382.28701309 | Eh |
| Kinetic Energy | 1688.40170093 | Eh |
| Virial Ratio | 2.00324781 | |
| Dispersion correction | -0.019334616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.86020 | -10.80005 | 2.06016 |
| y | -13.46444 | 13.20092 | -0.26353 |
| z | 1.49636 | -0.97915 | 0.51721 |
| μ [Debye] | 5.44039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88531216 | Eh |
| Final Single Point Energy | -1693.90464677 | |
| CPCM Dielectric | -0.03287416 | Eh |
| Nuclear Repulsion | 2203.93570021 | Eh |
| Dispersion correction | -0.019334616 | Eh |
Report data
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