GENERAL INFO
| Title: | Pyridaphenthion_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393451 |
| 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 | 1.914288 |
| P2 | O5 | 1.579912 |
| P2 | O4 | 1.588807 |
| P2 | O3 | 1.643041 |
| O3 | C10 | 1.350071 |
| O4 | C16 | 1.441381 |
| O5 | C17 | 1.444898 |
| O6 | C11 | 1.221745 |
| N7 | C11 | 1.383633 |
| N7 | N8 | 1.335886 |
| N7 | C9 | 1.425891 |
| N8 | C10 | 1.277868 |
| C9 | C15 | 1.387875 |
| C9 | C14 | 1.388199 |
| C10 | C12 | 1.423407 |
| C11 | C13 | 1.450340 |
| C12 | C13 | 1.344142 |
| C12 | H23 | 1.082063 |
| C13 | H24 | 1.081450 |
| C14 | C18 | 1.386546 |
| C14 | H25 | 1.082771 |
| C15 | H26 | 1.081547 |
| C15 | C19 | 1.386950 |
| C16 | H27 | 1.090593 |
| C16 | C21 | 1.507198 |
| C16 | H28 | 1.089540 |
| C17 | H29 | 1.090774 |
| C17 | H30 | 1.088843 |
| C17 | C22 | 1.508460 |
| C18 | H31 | 1.082082 |
| C18 | C20 | 1.387946 |
| C19 | C20 | 1.388317 |
| C19 | H32 | 1.082169 |
| C20 | H33 | 1.082219 |
| C21 | H36 | 1.090618 |
| C21 | H35 | 1.090784 |
| C21 | H34 | 1.090660 |
| C22 | H38 | 1.090073 |
| C22 | H39 | 1.089094 |
| C22 | H37 | 1.090774 |
Solvation input
| CPCM Dielectric | -0.03219800Eh |
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 | -1693.88353785 | Eh |
| Nuclear Repulsion | 2226.74399201 | Eh |
| Electronic Energy | -3920.62752986 | Eh |
| One Electron Energy | -6751.95883958 | Eh |
| Two Electron Energy | 2831.33130972 | Eh |
| Potential Energy | -3382.27474067 | Eh |
| Kinetic Energy | 1688.39120282 | Eh |
| Virial Ratio | 2.00325300 | |
| Dispersion correction | -0.020386813 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.66032 | -8.54418 | 2.11613 |
| y | -5.38398 | 6.26758 | 0.88360 |
| z | -13.55269 | 12.24503 | -1.30766 |
| μ [Debye] | 6.70994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88353785 | Eh |
| Final Single Point Energy | -1693.90392466 | |
| CPCM Dielectric | -0.032198 | Eh |
| Nuclear Repulsion | 2226.74399201 | Eh |
| Dispersion correction | -0.020386813 | Eh |
Report data
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