GENERAL INFO
| Title: | benthiavalicarb_CONF663_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399326 |
| 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 | C18 | 1.728545 |
| S1 | C15 | 1.752107 |
| F2 | C25 | 1.341251 |
| O3 | C11 | 1.222598 |
| O4 | C20 | 1.443454 |
| O4 | C17 | 1.331055 |
| O5 | C17 | 1.213721 |
| N6 | C17 | 1.354456 |
| N6 | H36 | 1.010404 |
| N6 | C10 | 1.442339 |
| N7 | C12 | 1.438928 |
| N7 | H37 | 1.009125 |
| N7 | C11 | 1.341560 |
| N8 | C19 | 1.375490 |
| N8 | C15 | 1.280496 |
| C9 | C10 | 1.537527 |
| C9 | H28 | 1.092115 |
| C9 | C14 | 1.524785 |
| C9 | C13 | 1.523630 |
| C10 | H27 | 1.094481 |
| C10 | C11 | 1.529194 |
| C12 | C16 | 1.526658 |
| C12 | C15 | 1.506881 |
| C12 | H29 | 1.091146 |
| C13 | H31 | 1.091529 |
| C13 | H32 | 1.092456 |
| C13 | H30 | 1.091180 |
| C14 | H34 | 1.090996 |
| C14 | H33 | 1.091574 |
| C14 | H35 | 1.092716 |
| C16 | H38 | 1.090869 |
| C16 | H39 | 1.089784 |
| C16 | H40 | 1.089477 |
| C18 | C21 | 1.389261 |
| C18 | C19 | 1.403244 |
| C19 | C22 | 1.393896 |
| C20 | C23 | 1.513538 |
| C20 | C24 | 1.515587 |
| C20 | H41 | 1.092598 |
| C21 | H42 | 1.082112 |
| C21 | C25 | 1.376776 |
| C22 | C26 | 1.380321 |
| C22 | H43 | 1.082038 |
| C23 | H45 | 1.090025 |
| C23 | H46 | 1.091545 |
| C23 | H44 | 1.090771 |
| C24 | H48 | 1.090708 |
| C24 | H47 | 1.090066 |
| C24 | H49 | 1.091628 |
| C25 | C26 | 1.392024 |
| C26 | H50 | 1.082179 |
Solvation input
| CPCM Dielectric | -0.03892754Eh |
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 | -1588.57904890 | Eh |
| Nuclear Repulsion | 2523.70694311 | Eh |
| Electronic Energy | -4112.28599201 | Eh |
| One Electron Energy | -7191.31013941 | Eh |
| Two Electron Energy | 3079.02414739 | Eh |
| Potential Energy | -3171.37373206 | Eh |
| Kinetic Energy | 1582.79468316 | Eh |
| Virial Ratio | 2.00365453 | |
| Dispersion correction | -0.024292429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.97733 | 49.31962 | -0.65771 |
| y | 24.80564 | -24.13188 | 0.67376 |
| z | 10.66820 | -8.13364 | 2.53455 |
| μ [Debye] | 6.87250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5790489 | Eh |
| Final Single Point Energy | -1588.60334133 | |
| CPCM Dielectric | -0.03892754 | Eh |
| Nuclear Repulsion | 2523.70694311 | Eh |
| Dispersion correction | -0.024292429 | Eh |
Report data
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