GENERAL INFO
| Title: | benthiavalicarb_CONF216_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399373 |
| 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 | 1.728461 |
| S1 | C15 | 1.752275 |
| F2 | C25 | 1.340871 |
| O3 | C11 | 1.221429 |
| O4 | C20 | 1.442441 |
| O4 | C17 | 1.334094 |
| O5 | C17 | 1.216693 |
| N6 | C17 | 1.345910 |
| N6 | H36 | 1.009376 |
| N6 | C10 | 1.438288 |
| N7 | C11 | 1.344185 |
| N7 | H37 | 1.010264 |
| N7 | C12 | 1.438608 |
| N8 | C19 | 1.375812 |
| N8 | C15 | 1.280909 |
| C9 | H28 | 1.094971 |
| C9 | C14 | 1.524100 |
| C9 | C13 | 1.523672 |
| C9 | C10 | 1.547064 |
| C10 | H27 | 1.092287 |
| C10 | C11 | 1.523753 |
| C12 | C15 | 1.508700 |
| C12 | C16 | 1.525514 |
| C12 | H29 | 1.091920 |
| C13 | H31 | 1.091655 |
| C13 | H30 | 1.091011 |
| C13 | H32 | 1.091291 |
| C14 | H34 | 1.090688 |
| C14 | H33 | 1.092101 |
| C14 | H35 | 1.091157 |
| C16 | H38 | 1.091027 |
| C16 | H39 | 1.089654 |
| C16 | H40 | 1.089453 |
| C18 | C19 | 1.402906 |
| C18 | C21 | 1.389206 |
| C19 | C22 | 1.393420 |
| C20 | C23 | 1.513607 |
| C20 | C24 | 1.516027 |
| C20 | H41 | 1.092469 |
| C21 | H42 | 1.082249 |
| C21 | C25 | 1.376870 |
| C22 | H43 | 1.082004 |
| C22 | C26 | 1.380271 |
| C23 | H44 | 1.091620 |
| C23 | H46 | 1.090182 |
| C23 | H45 | 1.090663 |
| C24 | H49 | 1.091631 |
| C24 | H47 | 1.090331 |
| C24 | H48 | 1.090784 |
| C25 | C26 | 1.391940 |
| C26 | H50 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.03745366Eh |
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 | -1588.57928128 | Eh |
| Nuclear Repulsion | 2505.18258509 | Eh |
| Electronic Energy | -4093.76186636 | Eh |
| One Electron Energy | -7154.49927842 | Eh |
| Two Electron Energy | 3060.73741205 | Eh |
| Potential Energy | -3171.37411160 | Eh |
| Kinetic Energy | 1582.79483033 | Eh |
| Virial Ratio | 2.00365458 | |
| Dispersion correction | -0.025211378 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.45676 | 43.77090 | 0.31415 |
| y | 27.30170 | -28.15719 | -0.85549 |
| z | 12.50889 | -12.03224 | 0.47665 |
| μ [Debye] | 2.61415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57928128 | Eh |
| Final Single Point Energy | -1588.60449265 | |
| CPCM Dielectric | -0.03745366 | Eh |
| Nuclear Repulsion | 2505.18258509 | Eh |
| Dispersion correction | -0.025211378 | Eh |
Report data
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