GENERAL INFO
| Title: | Pyridaphenthion_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393431 |
| 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 | 1.915595 |
| P2 | O4 | 1.583408 |
| P2 | O3 | 1.636844 |
| P2 | O5 | 1.589191 |
| O3 | C10 | 1.351025 |
| O4 | C16 | 1.444441 |
| O5 | C17 | 1.441954 |
| O6 | C11 | 1.221904 |
| N7 | N8 | 1.336874 |
| N7 | C11 | 1.383368 |
| N7 | C9 | 1.426334 |
| N8 | C10 | 1.277638 |
| C9 | C14 | 1.387906 |
| C9 | C15 | 1.387704 |
| C10 | C12 | 1.424107 |
| C11 | C13 | 1.449790 |
| C12 | C13 | 1.344010 |
| C12 | H23 | 1.082006 |
| C13 | H24 | 1.081566 |
| C14 | C18 | 1.386662 |
| C14 | H25 | 1.082516 |
| C15 | H26 | 1.081438 |
| C15 | C19 | 1.387059 |
| C16 | H28 | 1.091501 |
| C16 | H27 | 1.089296 |
| C16 | C21 | 1.506734 |
| C17 | H30 | 1.088744 |
| C17 | H29 | 1.091749 |
| C17 | C22 | 1.508967 |
| C18 | H31 | 1.082116 |
| C18 | C20 | 1.387907 |
| C19 | H32 | 1.082136 |
| C19 | C20 | 1.388304 |
| C20 | H33 | 1.082276 |
| C21 | H35 | 1.090824 |
| C21 | H34 | 1.090305 |
| C21 | H36 | 1.089500 |
| C22 | H37 | 1.090196 |
| C22 | H38 | 1.090529 |
| C22 | H39 | 1.090777 |
Solvation input
| CPCM Dielectric | -0.03086383Eh |
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 | -1693.88518016 | Eh |
| Nuclear Repulsion | 2226.72414407 | Eh |
| Electronic Energy | -3920.60932423 | Eh |
| One Electron Energy | -6752.37741579 | Eh |
| Two Electron Energy | 2831.76809156 | Eh |
| Potential Energy | -3382.27904166 | Eh |
| Kinetic Energy | 1688.39386150 | Eh |
| Virial Ratio | 2.00325239 | |
| Dispersion correction | -0.020569597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.62330 | -3.49664 | 2.12666 |
| y | -5.52324 | 5.54245 | 0.01922 |
| z | -4.33348 | 4.27222 | -0.06126 |
| μ [Debye] | 5.40801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88518016 | Eh |
| Final Single Point Energy | -1693.90574976 | |
| CPCM Dielectric | -0.03086383 | Eh |
| Nuclear Repulsion | 2226.72414407 | Eh |
| Dispersion correction | -0.020569597 | Eh |
Report data
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