GENERAL INFO
| Title: | Pyridaphenthion_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393459 |
| 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 | 1.915718 |
| P2 | O4 | 1.583000 |
| P2 | O5 | 1.586403 |
| P2 | O3 | 1.643046 |
| O3 | C10 | 1.349922 |
| O4 | C16 | 1.443663 |
| O5 | C17 | 1.442473 |
| O6 | C11 | 1.221833 |
| N7 | N8 | 1.336954 |
| N7 | C11 | 1.383560 |
| N7 | C9 | 1.425898 |
| N8 | C10 | 1.278171 |
| C9 | C14 | 1.388349 |
| C9 | C15 | 1.388417 |
| C10 | C12 | 1.423706 |
| C11 | C13 | 1.450212 |
| C12 | C13 | 1.344028 |
| C12 | H23 | 1.082029 |
| C13 | H24 | 1.081496 |
| C14 | C18 | 1.386595 |
| C14 | H25 | 1.082642 |
| C15 | H26 | 1.081278 |
| C15 | C19 | 1.386908 |
| C16 | C21 | 1.506051 |
| C16 | H27 | 1.091186 |
| C16 | H28 | 1.090910 |
| C17 | H30 | 1.088550 |
| C17 | H29 | 1.091820 |
| C17 | C22 | 1.509214 |
| C18 | H31 | 1.082140 |
| C18 | C20 | 1.387904 |
| C19 | H32 | 1.082200 |
| C19 | C20 | 1.388299 |
| C20 | H33 | 1.082291 |
| C21 | H36 | 1.090472 |
| C21 | H34 | 1.090510 |
| C21 | H35 | 1.090336 |
| C22 | H38 | 1.090192 |
| C22 | H39 | 1.090508 |
| C22 | H37 | 1.090768 |
Solvation input
| CPCM Dielectric | -0.02971003Eh |
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 | -1693.88535263 | Eh |
| Nuclear Repulsion | 2232.59580000 | Eh |
| Electronic Energy | -3926.48115263 | Eh |
| One Electron Energy | -6763.81616058 | Eh |
| Two Electron Energy | 2837.33500794 | Eh |
| Potential Energy | -3382.28001742 | Eh |
| Kinetic Energy | 1688.39466479 | Eh |
| Virial Ratio | 2.00325202 | |
| Dispersion correction | -0.020774244 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.26468 | -3.43878 | 1.82590 |
| y | -3.54509 | 3.65844 | 0.11335 |
| z | -5.73386 | 5.59715 | -0.13671 |
| μ [Debye] | 4.66297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88535263 | Eh |
| Final Single Point Energy | -1693.90612687 | |
| CPCM Dielectric | -0.02971003 | Eh |
| Nuclear Repulsion | 2232.5958 | Eh |
| Dispersion correction | -0.020774244 | Eh |
Report data
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