GENERAL INFO
| Title: | Pyridaphenthion_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/393472 |
| 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 | 1.914553 |
| P2 | O3 | 1.630205 |
| P2 | O4 | 1.588977 |
| P2 | O5 | 1.586616 |
| O3 | C10 | 1.355858 |
| O4 | C16 | 1.441372 |
| O5 | C17 | 1.444336 |
| O6 | C11 | 1.221511 |
| N7 | C9 | 1.426032 |
| N7 | C11 | 1.385046 |
| N7 | N8 | 1.336476 |
| N8 | C10 | 1.276489 |
| C9 | C15 | 1.388948 |
| C9 | C14 | 1.389129 |
| C10 | C12 | 1.424065 |
| C11 | C13 | 1.449811 |
| C12 | C13 | 1.343639 |
| C12 | H23 | 1.081980 |
| C13 | H24 | 1.081440 |
| C14 | C18 | 1.386285 |
| C14 | H25 | 1.082611 |
| C15 | H26 | 1.081067 |
| C15 | C19 | 1.387044 |
| C16 | H28 | 1.091808 |
| C16 | C21 | 1.509128 |
| C16 | H27 | 1.088809 |
| C17 | H30 | 1.091313 |
| C17 | H29 | 1.092799 |
| C17 | C22 | 1.505504 |
| C18 | C20 | 1.387900 |
| C18 | H31 | 1.082172 |
| C19 | C20 | 1.388070 |
| C19 | H32 | 1.082151 |
| C20 | H33 | 1.082238 |
| C21 | H34 | 1.090685 |
| C21 | H35 | 1.090168 |
| C21 | H36 | 1.090544 |
| C22 | H39 | 1.090241 |
| C22 | H38 | 1.089933 |
| C22 | H37 | 1.090522 |
Solvation input
| CPCM Dielectric | -0.03294974Eh |
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 | -1693.88507696 | Eh |
| Nuclear Repulsion | 2217.50977019 | Eh |
| Electronic Energy | -3911.39484715 | Eh |
| One Electron Energy | -6733.31213396 | Eh |
| Two Electron Energy | 2821.91728682 | Eh |
| Potential Energy | -3382.27188098 | Eh |
| Kinetic Energy | 1688.38680402 | Eh |
| Virial Ratio | 2.00325652 | |
| Dispersion correction | -0.019569368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.78455 | 2.16934 | 0.38480 |
| y | -11.87591 | 11.00855 | -0.86737 |
| z | 6.54227 | -5.56482 | 0.97745 |
| μ [Debye] | 3.46264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1693.88507696 | Eh |
| Final Single Point Energy | -1693.90464633 | |
| CPCM Dielectric | -0.03294974 | Eh |
| Nuclear Repulsion | 2217.50977019 | Eh |
| Dispersion correction | -0.019569368 | Eh |
Report data
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