GENERAL INFO
| Title: | Pyridaphenthion_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393423 |
| 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 | 1.910528 |
| P2 | O4 | 1.581529 |
| P2 | O3 | 1.643451 |
| P2 | O5 | 1.590699 |
| O3 | C10 | 1.351537 |
| O4 | C16 | 1.448002 |
| O5 | C17 | 1.441545 |
| O6 | C11 | 1.221783 |
| N7 | C9 | 1.426776 |
| N7 | N8 | 1.336104 |
| N7 | C11 | 1.382963 |
| N8 | C10 | 1.278209 |
| C9 | C15 | 1.387800 |
| C9 | C14 | 1.387939 |
| C10 | C12 | 1.423593 |
| C11 | C13 | 1.449981 |
| C12 | H23 | 1.081993 |
| C12 | C13 | 1.343995 |
| C13 | H24 | 1.081449 |
| C14 | H25 | 1.082454 |
| C14 | C18 | 1.386769 |
| C15 | C19 | 1.387235 |
| C15 | H26 | 1.081622 |
| C16 | H27 | 1.089619 |
| C16 | C21 | 1.506254 |
| C16 | H28 | 1.091114 |
| C17 | H29 | 1.089124 |
| C17 | C22 | 1.507584 |
| C17 | H30 | 1.091284 |
| C18 | H31 | 1.082170 |
| C18 | C20 | 1.387911 |
| C19 | C20 | 1.388148 |
| C19 | H32 | 1.082158 |
| C20 | H33 | 1.082249 |
| C21 | H36 | 1.090668 |
| C21 | H35 | 1.090304 |
| C21 | H34 | 1.090364 |
| C22 | H38 | 1.090628 |
| C22 | H37 | 1.090833 |
| C22 | H39 | 1.090341 |
Solvation input
| CPCM Dielectric | -0.03500094Eh |
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 | -1693.88491612 | Eh |
| Nuclear Repulsion | 2212.24699707 | Eh |
| Electronic Energy | -3906.13191318 | Eh |
| One Electron Energy | -6723.03784296 | Eh |
| Two Electron Energy | 2816.90592978 | Eh |
| Potential Energy | -3382.27656891 | Eh |
| Kinetic Energy | 1688.39165279 | Eh |
| Virial Ratio | 2.00325355 | |
| Dispersion correction | -0.020105659 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.47906 | -9.56439 | 1.91467 |
| y | -14.89649 | 14.43748 | -0.45901 |
| z | 9.92343 | -8.04077 | 1.88266 |
| μ [Debye] | 6.92426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88491612 | Eh |
| Final Single Point Energy | -1693.90502178 | |
| CPCM Dielectric | -0.03500094 | Eh |
| Nuclear Repulsion | 2212.24699707 | Eh |
| Dispersion correction | -0.020105659 | Eh |
Report data
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