GENERAL INFO
| Title: | Pyridaphenthion_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393405 |
| 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 | 1.914629 |
| P2 | O4 | 1.587001 |
| P2 | O3 | 1.632361 |
| P2 | O5 | 1.589821 |
| O3 | C10 | 1.361830 |
| O4 | C16 | 1.443683 |
| O5 | C17 | 1.444628 |
| O6 | C11 | 1.221240 |
| N7 | C11 | 1.386998 |
| N7 | N8 | 1.331455 |
| N7 | C9 | 1.428009 |
| N8 | C10 | 1.278467 |
| C9 | C14 | 1.386899 |
| C9 | C15 | 1.387613 |
| C10 | C12 | 1.421914 |
| C11 | C13 | 1.448006 |
| C12 | H23 | 1.081883 |
| C12 | C13 | 1.345629 |
| C13 | H24 | 1.081447 |
| C14 | H25 | 1.081606 |
| C14 | C18 | 1.387321 |
| C15 | C19 | 1.386396 |
| C15 | H26 | 1.082596 |
| C16 | H28 | 1.091715 |
| C16 | H27 | 1.088615 |
| C16 | C21 | 1.507779 |
| C17 | H29 | 1.088568 |
| C17 | H30 | 1.091787 |
| C17 | C22 | 1.508080 |
| C18 | C20 | 1.388104 |
| C18 | H31 | 1.082104 |
| C19 | H32 | 1.082102 |
| C19 | C20 | 1.387963 |
| C20 | H33 | 1.082242 |
| C21 | H34 | 1.090126 |
| C21 | H36 | 1.090664 |
| C21 | H35 | 1.090826 |
| C22 | H37 | 1.090710 |
| C22 | H39 | 1.090036 |
| C22 | H38 | 1.090698 |
Solvation input
| CPCM Dielectric | -0.03214163Eh |
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 | -1693.88336379 | Eh |
| Nuclear Repulsion | 2188.23230600 | Eh |
| Electronic Energy | -3882.11566979 | Eh |
| One Electron Energy | -6675.33387284 | Eh |
| Two Electron Energy | 2793.21820304 | Eh |
| Potential Energy | -3382.27898920 | Eh |
| Kinetic Energy | 1688.39562541 | Eh |
| Virial Ratio | 2.00325027 | |
| Dispersion correction | -0.018780079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.10529 | -9.73797 | 2.36732 |
| y | -6.15048 | 6.27450 | 0.12402 |
| z | -0.39207 | 0.76205 | 0.36998 |
| μ [Debye] | 6.09845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88336379 | Eh |
| Final Single Point Energy | -1693.90214387 | |
| CPCM Dielectric | -0.03214163 | Eh |
| Nuclear Repulsion | 2188.232306 | Eh |
| Dispersion correction | -0.018780079 | Eh |
Report data
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