GENERAL INFO
| Title: | benthiavalicarb_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399333 |
| 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 | 1.751135 |
| S1 | C18 | 1.728075 |
| F2 | C25 | 1.341586 |
| O3 | C11 | 1.219783 |
| O4 | C20 | 1.444121 |
| O4 | C17 | 1.330711 |
| O5 | C17 | 1.217790 |
| N6 | C17 | 1.347902 |
| N6 | C10 | 1.447767 |
| N6 | H36 | 1.010217 |
| N7 | C12 | 1.444215 |
| N7 | H37 | 1.011377 |
| N7 | C11 | 1.348398 |
| N8 | C15 | 1.280473 |
| N8 | C19 | 1.374876 |
| C9 | C10 | 1.528975 |
| C9 | H28 | 1.094925 |
| C9 | C14 | 1.524005 |
| C9 | C13 | 1.525549 |
| C10 | H27 | 1.092776 |
| C10 | C11 | 1.532408 |
| C12 | C16 | 1.522699 |
| C12 | C15 | 1.503341 |
| C12 | H29 | 1.092714 |
| C13 | H32 | 1.090715 |
| C13 | H31 | 1.092739 |
| C13 | H30 | 1.090629 |
| C14 | H33 | 1.092680 |
| C14 | H34 | 1.090098 |
| C14 | H35 | 1.091022 |
| C16 | H38 | 1.090697 |
| C16 | H39 | 1.088301 |
| C16 | H40 | 1.089640 |
| C18 | C21 | 1.389767 |
| C18 | C19 | 1.404024 |
| C19 | C22 | 1.394038 |
| C20 | C24 | 1.513059 |
| C20 | H41 | 1.092283 |
| C20 | C23 | 1.515896 |
| C21 | C25 | 1.376024 |
| C21 | H42 | 1.082220 |
| C22 | C26 | 1.380048 |
| C22 | H43 | 1.081973 |
| C23 | H45 | 1.091508 |
| C23 | H44 | 1.090678 |
| C23 | H46 | 1.090334 |
| C24 | H49 | 1.090078 |
| C24 | H47 | 1.091428 |
| C24 | H48 | 1.090692 |
| C25 | C26 | 1.392092 |
| C26 | H50 | 1.082104 |
Solvation input
| CPCM Dielectric | -0.03408025Eh |
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 | -1588.57892606 | Eh |
| Nuclear Repulsion | 2530.56095749 | Eh |
| Electronic Energy | -4119.13988354 | Eh |
| One Electron Energy | -7204.76054849 | Eh |
| Two Electron Energy | 3085.62066494 | Eh |
| Potential Energy | -3171.38639647 | Eh |
| Kinetic Energy | 1582.80747041 | Eh |
| Virial Ratio | 2.00364634 | |
| Dispersion correction | -0.024874653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.55014 | 42.48768 | -1.06246 |
| y | 23.05270 | -21.66714 | 1.38556 |
| z | 11.58361 | -11.36801 | 0.21560 |
| μ [Debye] | 4.47175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57892606 | Eh |
| Final Single Point Energy | -1588.60380071 | |
| CPCM Dielectric | -0.03408025 | Eh |
| Nuclear Repulsion | 2530.56095749 | Eh |
| Dispersion correction | -0.024874653 | Eh |
Report data
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