GENERAL INFO
| Title: | Pyridaphenthion_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393443 |
| 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 | 1.914848 |
| P2 | O5 | 1.588898 |
| P2 | O4 | 1.586312 |
| P2 | O3 | 1.640161 |
| O3 | C10 | 1.349329 |
| O4 | C16 | 1.440721 |
| O5 | C17 | 1.443393 |
| O6 | C11 | 1.222249 |
| N7 | C9 | 1.427284 |
| N7 | C11 | 1.380650 |
| N7 | N8 | 1.336087 |
| N8 | C10 | 1.278885 |
| C9 | C14 | 1.386529 |
| C9 | C15 | 1.386761 |
| C10 | C12 | 1.423984 |
| C11 | C13 | 1.449917 |
| C12 | C13 | 1.344214 |
| C12 | H23 | 1.081885 |
| C13 | H24 | 1.081384 |
| C14 | H25 | 1.082470 |
| C14 | C18 | 1.387192 |
| C15 | C19 | 1.386605 |
| C15 | H26 | 1.082541 |
| C16 | H28 | 1.088624 |
| C16 | H27 | 1.092165 |
| C16 | C21 | 1.508910 |
| C17 | H30 | 1.089584 |
| C17 | C22 | 1.507565 |
| C17 | H29 | 1.089744 |
| C18 | C20 | 1.387725 |
| C18 | H31 | 1.082241 |
| C19 | C20 | 1.388670 |
| C19 | H32 | 1.082053 |
| C20 | H33 | 1.082127 |
| C21 | H36 | 1.090564 |
| C21 | H35 | 1.090803 |
| C21 | H34 | 1.090102 |
| C22 | H39 | 1.090956 |
| C22 | H38 | 1.090304 |
| C22 | H37 | 1.090158 |
Solvation input
| CPCM Dielectric | -0.03247123Eh |
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 | -1693.88468463 | Eh |
| Nuclear Repulsion | 2219.64277298 | Eh |
| Electronic Energy | -3913.52745760 | Eh |
| One Electron Energy | -6737.90258438 | Eh |
| Two Electron Energy | 2824.37512678 | Eh |
| Potential Energy | -3382.29336665 | Eh |
| Kinetic Energy | 1688.40868202 | Eh |
| Virial Ratio | 2.00324329 | |
| Dispersion correction | -0.020498884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.10734 | -8.28539 | 1.82195 |
| y | -18.31259 | 17.41707 | -0.89552 |
| z | 3.11138 | -2.38448 | 0.72690 |
| μ [Debye] | 5.48100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88468463 | Eh |
| Final Single Point Energy | -1693.90518351 | |
| CPCM Dielectric | -0.03247123 | Eh |
| Nuclear Repulsion | 2219.64277298 | Eh |
| Dispersion correction | -0.020498884 | Eh |
Report data
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