GENERAL INFO
| Title: | Pyridaphenthion_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393402 |
| 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 | 1.911433 |
| P2 | O3 | 1.631357 |
| P2 | O5 | 1.588657 |
| P2 | O4 | 1.591243 |
| O3 | C10 | 1.363281 |
| O4 | C16 | 1.442639 |
| O5 | C17 | 1.443725 |
| O6 | C11 | 1.220632 |
| N7 | C9 | 1.426745 |
| N7 | N8 | 1.332141 |
| N7 | C11 | 1.386537 |
| N8 | C10 | 1.277613 |
| C9 | C15 | 1.386738 |
| C9 | C14 | 1.387630 |
| C10 | C12 | 1.421676 |
| C11 | C13 | 1.448447 |
| C12 | C13 | 1.345160 |
| C12 | H23 | 1.081773 |
| C13 | H24 | 1.081354 |
| C14 | H25 | 1.082408 |
| C14 | C18 | 1.386139 |
| C15 | H26 | 1.081265 |
| C15 | C19 | 1.386983 |
| C16 | C21 | 1.509011 |
| C16 | H28 | 1.092118 |
| C16 | H27 | 1.088738 |
| C17 | H30 | 1.092078 |
| C17 | H29 | 1.088324 |
| C17 | C22 | 1.508290 |
| C18 | C20 | 1.387503 |
| C18 | H31 | 1.081806 |
| C19 | C20 | 1.387855 |
| C19 | H32 | 1.081739 |
| C20 | H33 | 1.082004 |
| C21 | H34 | 1.090433 |
| C21 | H36 | 1.090700 |
| C21 | H35 | 1.089624 |
| C22 | H37 | 1.089883 |
| C22 | H38 | 1.089989 |
| C22 | H39 | 1.090537 |
Solvation input
| CPCM Dielectric | -0.03138757Eh |
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 | -1693.88387680 | Eh |
| Nuclear Repulsion | 2216.46186297 | Eh |
| Electronic Energy | -3910.34573977 | Eh |
| One Electron Energy | -6731.29638962 | Eh |
| Two Electron Energy | 2820.95064985 | Eh |
| Potential Energy | -3382.28995197 | Eh |
| Kinetic Energy | 1688.40607517 | Eh |
| Virial Ratio | 2.00324436 | |
| Dispersion correction | -0.019853907 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.20078 | 0.73982 | 0.53904 |
| y | -15.24434 | 14.16368 | -1.08066 |
| z | 0.16710 | -0.34803 | -0.18092 |
| μ [Debye] | 3.10382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.8838768 | Eh |
| Final Single Point Energy | -1693.90373071 | |
| CPCM Dielectric | -0.03138757 | Eh |
| Nuclear Repulsion | 2216.46186297 | Eh |
| Dispersion correction | -0.019853907 | Eh |
Report data
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