GENERAL INFO
| Title: | Pyridaphenthion_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393439 |
| 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 | 1.915563 |
| P2 | O4 | 1.583429 |
| P2 | O3 | 1.637506 |
| P2 | O5 | 1.589243 |
| O3 | C10 | 1.352153 |
| O4 | C16 | 1.444570 |
| O5 | C17 | 1.442613 |
| O6 | C11 | 1.221970 |
| N7 | C9 | 1.426737 |
| N7 | N8 | 1.335934 |
| N7 | C11 | 1.382595 |
| N8 | C10 | 1.277386 |
| C9 | C14 | 1.387306 |
| C9 | C15 | 1.387429 |
| C10 | C12 | 1.423873 |
| C11 | C13 | 1.449995 |
| C12 | C13 | 1.344452 |
| C12 | H23 | 1.081982 |
| C13 | H24 | 1.081428 |
| C14 | H25 | 1.081495 |
| C14 | C18 | 1.386967 |
| C15 | H26 | 1.082416 |
| C15 | C19 | 1.386375 |
| C16 | H28 | 1.091230 |
| C16 | H27 | 1.089000 |
| C16 | C21 | 1.506566 |
| C17 | H30 | 1.088592 |
| C17 | H29 | 1.091393 |
| C17 | C22 | 1.508518 |
| C18 | C20 | 1.388234 |
| C18 | H31 | 1.081992 |
| C19 | H32 | 1.081976 |
| C19 | C20 | 1.387675 |
| C20 | H33 | 1.082113 |
| C21 | H36 | 1.090671 |
| C21 | H35 | 1.089955 |
| C21 | H34 | 1.088982 |
| C22 | H37 | 1.089735 |
| C22 | H38 | 1.090496 |
| C22 | H39 | 1.090481 |
Solvation input
| CPCM Dielectric | -0.03113397Eh |
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 | -1693.88504315 | Eh |
| Nuclear Repulsion | 2229.24541659 | Eh |
| Electronic Energy | -3923.13045974 | Eh |
| One Electron Energy | -6757.46330431 | Eh |
| Two Electron Energy | 2834.33284457 | Eh |
| Potential Energy | -3382.29267452 | Eh |
| Kinetic Energy | 1688.40763136 | Eh |
| Virial Ratio | 2.00324413 | |
| Dispersion correction | -0.020647173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.73738 | -3.58087 | 2.15651 |
| y | -6.98072 | 6.88533 | -0.09539 |
| z | -3.35199 | 3.30522 | -0.04678 |
| μ [Debye] | 5.48806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88504315 | Eh |
| Final Single Point Energy | -1693.90569033 | |
| CPCM Dielectric | -0.03113397 | Eh |
| Nuclear Repulsion | 2229.24541659 | Eh |
| Dispersion correction | -0.020647173 | Eh |
Report data
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