GENERAL INFO
| Title: | benthiavalicarb_CONF377_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399355 |
| 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 | 1.750188 |
| S1 | C18 | 1.728943 |
| F2 | C25 | 1.340894 |
| O3 | C11 | 1.222323 |
| O4 | C17 | 1.334492 |
| O4 | C20 | 1.441664 |
| O5 | C17 | 1.216411 |
| N6 | C10 | 1.437724 |
| N6 | H36 | 1.009299 |
| N6 | C17 | 1.345730 |
| N7 | H37 | 1.009897 |
| N7 | C12 | 1.441378 |
| N7 | C11 | 1.340865 |
| N8 | C19 | 1.375454 |
| N8 | C15 | 1.281193 |
| C9 | C10 | 1.545677 |
| C9 | C14 | 1.523643 |
| C9 | C13 | 1.522812 |
| C9 | H28 | 1.095004 |
| C10 | H27 | 1.092972 |
| C10 | C11 | 1.526795 |
| C12 | C15 | 1.502594 |
| C12 | C16 | 1.528780 |
| C12 | H29 | 1.092076 |
| C13 | H32 | 1.091563 |
| C13 | H30 | 1.091211 |
| C13 | H31 | 1.091229 |
| C14 | H34 | 1.090947 |
| C14 | H33 | 1.091467 |
| C14 | H35 | 1.092029 |
| C16 | H40 | 1.090460 |
| C16 | H38 | 1.090351 |
| C16 | H39 | 1.089687 |
| C18 | C21 | 1.389180 |
| C18 | C19 | 1.402758 |
| C19 | C22 | 1.393460 |
| C20 | H41 | 1.092395 |
| C20 | C23 | 1.516191 |
| C20 | C24 | 1.513697 |
| C21 | H42 | 1.082107 |
| C21 | C25 | 1.376867 |
| C22 | H43 | 1.081936 |
| C22 | C26 | 1.380123 |
| C23 | H44 | 1.090746 |
| C23 | H46 | 1.090255 |
| C23 | H45 | 1.091554 |
| C24 | H47 | 1.090794 |
| C24 | H48 | 1.090160 |
| C24 | H49 | 1.091567 |
| C25 | C26 | 1.391936 |
| C26 | H50 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03511614Eh |
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 | -1588.57958805 | Eh |
| Nuclear Repulsion | 2466.13237205 | Eh |
| Electronic Energy | -4054.71196010 | Eh |
| One Electron Energy | -7075.94126182 | Eh |
| Two Electron Energy | 3021.22930172 | Eh |
| Potential Energy | -3171.37706775 | Eh |
| Kinetic Energy | 1582.79747970 | Eh |
| Virial Ratio | 2.00365309 | |
| Dispersion correction | -0.023927581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.52484 | 49.26090 | 0.73606 |
| y | 28.28180 | -28.60184 | -0.32004 |
| z | 5.25867 | -5.22290 | 0.03577 |
| μ [Debye] | 2.04213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57958805 | Eh |
| Final Single Point Energy | -1588.60351563 | |
| CPCM Dielectric | -0.03511614 | Eh |
| Nuclear Repulsion | 2466.13237205 | Eh |
| Dispersion correction | -0.023927581 | Eh |
Report data
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