GENERAL INFO
| Title: | Pyridaphenthion_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393427 |
| 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 | 1.912302 |
| P2 | O5 | 1.581118 |
| P2 | O4 | 1.587689 |
| P2 | O3 | 1.646960 |
| O3 | C10 | 1.352064 |
| O4 | C16 | 1.442879 |
| O5 | C17 | 1.446134 |
| O6 | C11 | 1.221454 |
| N7 | N8 | 1.335691 |
| N7 | C11 | 1.384813 |
| N7 | C9 | 1.426174 |
| N8 | C10 | 1.277675 |
| C9 | C15 | 1.388116 |
| C9 | C14 | 1.388951 |
| C10 | C12 | 1.423348 |
| C11 | C13 | 1.450515 |
| C12 | C13 | 1.344341 |
| C12 | H23 | 1.081959 |
| C13 | H24 | 1.081494 |
| C14 | H25 | 1.082746 |
| C14 | C18 | 1.385746 |
| C15 | H26 | 1.081233 |
| C15 | C19 | 1.387446 |
| C16 | H28 | 1.091588 |
| C16 | H27 | 1.088643 |
| C16 | C21 | 1.508469 |
| C17 | H29 | 1.091387 |
| C17 | H30 | 1.091558 |
| C17 | C22 | 1.505698 |
| C18 | H31 | 1.082244 |
| C18 | C20 | 1.387786 |
| C19 | C20 | 1.388005 |
| C19 | H32 | 1.082200 |
| C20 | H33 | 1.082364 |
| C21 | H34 | 1.090600 |
| C21 | H36 | 1.090802 |
| C21 | H35 | 1.090069 |
| C22 | H38 | 1.090116 |
| C22 | H39 | 1.090355 |
| C22 | H37 | 1.090336 |
Solvation input
| CPCM Dielectric | -0.03352635Eh |
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 | -1693.88560769 | Eh |
| Nuclear Repulsion | 2211.89457804 | Eh |
| Electronic Energy | -3905.78018573 | Eh |
| One Electron Energy | -6722.57449144 | Eh |
| Two Electron Energy | 2816.79430571 | Eh |
| Potential Energy | -3382.27857791 | Eh |
| Kinetic Energy | 1688.39297023 | Eh |
| Virial Ratio | 2.00325317 | |
| Dispersion correction | -0.019239161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.38600 | -6.05313 | 2.33287 |
| y | -4.85321 | 5.33523 | 0.48201 |
| z | 7.51820 | -5.70034 | 1.81786 |
| μ [Debye] | 7.61659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88560769 | Eh |
| Final Single Point Energy | -1693.90484685 | |
| CPCM Dielectric | -0.03352635 | Eh |
| Nuclear Repulsion | 2211.89457804 | Eh |
| Dispersion correction | -0.019239161 | Eh |
Report data
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