GENERAL INFO
| Title: | benthiavalicarb_CONF430_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399349 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H24FN3O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.749805 |
| S1 | C18 | 1.728647 |
| F2 | C25 | 1.341532 |
| O3 | C11 | 1.221608 |
| O4 | C17 | 1.334469 |
| O4 | C20 | 1.441585 |
| O5 | C17 | 1.216461 |
| N6 | H36 | 1.009548 |
| N6 | C10 | 1.437614 |
| N6 | C17 | 1.345655 |
| N7 | C11 | 1.342463 |
| N7 | C12 | 1.442337 |
| N7 | H37 | 1.009429 |
| N8 | C15 | 1.280219 |
| N8 | C19 | 1.374348 |
| C9 | C13 | 1.523357 |
| C9 | H28 | 1.094879 |
| C9 | C10 | 1.546267 |
| C9 | C14 | 1.523485 |
| C10 | C11 | 1.526116 |
| C10 | H27 | 1.092987 |
| C12 | C15 | 1.508264 |
| C12 | H29 | 1.093595 |
| C12 | C16 | 1.523487 |
| C13 | H30 | 1.091202 |
| C13 | H32 | 1.091388 |
| C13 | H31 | 1.091093 |
| C14 | H33 | 1.091149 |
| C14 | H34 | 1.091940 |
| C14 | H35 | 1.090324 |
| C16 | H39 | 1.089022 |
| C16 | H38 | 1.090527 |
| C16 | H40 | 1.090138 |
| C18 | C19 | 1.403291 |
| C18 | C21 | 1.389562 |
| C19 | C22 | 1.393532 |
| C20 | C23 | 1.516165 |
| C20 | C24 | 1.514109 |
| C20 | H41 | 1.092833 |
| C21 | H42 | 1.082001 |
| C21 | C25 | 1.376559 |
| C22 | C26 | 1.380101 |
| C22 | H43 | 1.081970 |
| C23 | H44 | 1.090662 |
| C23 | H46 | 1.089839 |
| C23 | H45 | 1.091536 |
| C24 | H47 | 1.090698 |
| C24 | H48 | 1.090246 |
| C24 | H49 | 1.091478 |
| C25 | C26 | 1.392144 |
| C26 | H50 | 1.081914 |
Solvation input
| CPCM Dielectric | -0.03929330Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1588.57951754 | Eh |
| Nuclear Repulsion | 2534.41722397 | Eh |
| Electronic Energy | -4122.99674151 | Eh |
| One Electron Energy | -7213.47938232 | Eh |
| Two Electron Energy | 3090.48264081 | Eh |
| Potential Energy | -3171.37925164 | Eh |
| Kinetic Energy | 1582.79973410 | Eh |
| Virial Ratio | 2.00365162 | |
| Dispersion correction | -0.025624945 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.02913 | 42.85196 | -0.17717 |
| y | 19.06092 | -20.35594 | -1.29502 |
| z | 10.54621 | -10.48320 | 0.06301 |
| μ [Debye] | 3.32620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57951754 | Eh |
| Final Single Point Energy | -1588.60514248 | |
| CPCM Dielectric | -0.0392933 | Eh |
| Nuclear Repulsion | 2534.41722397 | Eh |
| Dispersion correction | -0.025624945 | Eh |
Report data
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