GENERAL INFO
| Title: | benthiavalicarb_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399388 |
| 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 | 1.728725 |
| S1 | C15 | 1.752540 |
| F2 | C25 | 1.341338 |
| O3 | C11 | 1.221919 |
| O4 | C17 | 1.331508 |
| O4 | C20 | 1.443555 |
| O5 | C17 | 1.216045 |
| N6 | C17 | 1.349187 |
| N6 | H36 | 1.010277 |
| N6 | C10 | 1.448124 |
| N7 | C12 | 1.445766 |
| N7 | C11 | 1.344278 |
| N7 | H37 | 1.010013 |
| N8 | C15 | 1.279676 |
| N8 | C19 | 1.375265 |
| C9 | C10 | 1.530142 |
| C9 | H28 | 1.095217 |
| C9 | C14 | 1.523857 |
| C9 | C13 | 1.524962 |
| C10 | H27 | 1.093137 |
| C10 | C11 | 1.530350 |
| C12 | C15 | 1.499917 |
| C12 | H29 | 1.093160 |
| C12 | C16 | 1.523265 |
| C13 | H30 | 1.090734 |
| C13 | H32 | 1.092753 |
| C13 | H31 | 1.091226 |
| C14 | H34 | 1.091006 |
| C14 | H35 | 1.092592 |
| C14 | H33 | 1.090034 |
| C16 | H40 | 1.088495 |
| C16 | H39 | 1.090824 |
| C16 | H38 | 1.090405 |
| C18 | C21 | 1.389011 |
| C18 | C19 | 1.404142 |
| C19 | C22 | 1.393337 |
| C20 | C23 | 1.516133 |
| C20 | H41 | 1.092455 |
| C20 | C24 | 1.512968 |
| C21 | C25 | 1.376811 |
| C21 | H42 | 1.082414 |
| C22 | H43 | 1.082018 |
| C22 | C26 | 1.380261 |
| C23 | H45 | 1.090259 |
| C23 | H46 | 1.090637 |
| C23 | H44 | 1.091641 |
| C24 | H49 | 1.091566 |
| C24 | H48 | 1.090045 |
| C24 | H47 | 1.090692 |
| C25 | C26 | 1.391308 |
| C26 | H50 | 1.082067 |
Solvation input
| CPCM Dielectric | -0.03780443Eh |
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 | -1588.57935524 | Eh |
| Nuclear Repulsion | 2547.40015993 | Eh |
| Electronic Energy | -4135.97951517 | Eh |
| One Electron Energy | -7239.15809368 | Eh |
| Two Electron Energy | 3103.17857851 | Eh |
| Potential Energy | -3171.39420669 | Eh |
| Kinetic Energy | 1582.81485145 | Eh |
| Virial Ratio | 2.00364193 | |
| Dispersion correction | -0.025130485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.13391 | 39.90213 | -1.23178 |
| y | 26.33946 | -25.13139 | 1.20807 |
| z | 6.90643 | -7.55483 | -0.64840 |
| μ [Debye] | 4.68487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57935524 | Eh |
| Final Single Point Energy | -1588.60448572 | |
| CPCM Dielectric | -0.03780443 | Eh |
| Nuclear Repulsion | 2547.40015993 | Eh |
| Dispersion correction | -0.025130485 | Eh |
Report data
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