GENERAL INFO
| Title: | benthiavalicarb_CONF705_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399318 |
| 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 | 1.728669 |
| S1 | C15 | 1.752645 |
| F2 | C25 | 1.341638 |
| O3 | C11 | 1.220456 |
| O4 | C17 | 1.333592 |
| O4 | C20 | 1.441815 |
| O5 | C17 | 1.216070 |
| N6 | H36 | 1.008907 |
| N6 | C10 | 1.437162 |
| N6 | C17 | 1.346631 |
| N7 | C11 | 1.345486 |
| N7 | C12 | 1.446638 |
| N7 | H37 | 1.009497 |
| N8 | C19 | 1.375491 |
| N8 | C15 | 1.279472 |
| C9 | C13 | 1.523023 |
| C9 | H28 | 1.094868 |
| C9 | C10 | 1.544632 |
| C9 | C14 | 1.523594 |
| C10 | C11 | 1.525859 |
| C10 | H27 | 1.092719 |
| C12 | H29 | 1.093619 |
| C12 | C16 | 1.522918 |
| C12 | C15 | 1.500939 |
| C13 | H30 | 1.091227 |
| C13 | H32 | 1.091654 |
| C13 | H31 | 1.091351 |
| C14 | H33 | 1.090960 |
| C14 | H34 | 1.092039 |
| C14 | H35 | 1.091115 |
| C16 | H39 | 1.088634 |
| C16 | H38 | 1.090797 |
| C16 | H40 | 1.090505 |
| C18 | C19 | 1.403810 |
| C18 | C21 | 1.389497 |
| C19 | C22 | 1.393419 |
| C20 | C23 | 1.515894 |
| C20 | C24 | 1.513798 |
| C20 | H41 | 1.092634 |
| C21 | C25 | 1.376907 |
| C21 | H42 | 1.082224 |
| C22 | C26 | 1.380287 |
| C22 | H43 | 1.082004 |
| C23 | H46 | 1.090736 |
| C23 | H45 | 1.089944 |
| C23 | H44 | 1.091641 |
| C24 | H48 | 1.090075 |
| C24 | H47 | 1.090725 |
| C24 | H49 | 1.091594 |
| C25 | C26 | 1.391653 |
| C26 | H50 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.04212336Eh |
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 | -1588.57972399 | Eh |
| Nuclear Repulsion | 2536.30246543 | Eh |
| Electronic Energy | -4124.88218942 | Eh |
| One Electron Energy | -7216.84220138 | Eh |
| Two Electron Energy | 3091.96001195 | Eh |
| Potential Energy | -3171.39136142 | Eh |
| Kinetic Energy | 1582.81163743 | Eh |
| Virial Ratio | 2.00364420 | |
| Dispersion correction | -0.025148842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.98372 | 41.14520 | -0.83853 |
| y | 20.02393 | -21.18716 | -1.16323 |
| z | -1.78149 | 2.41601 | 0.63452 |
| μ [Debye] | 3.98571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57972399 | Eh |
| Final Single Point Energy | -1588.60487283 | |
| CPCM Dielectric | -0.04212336 | Eh |
| Nuclear Repulsion | 2536.30246543 | Eh |
| Dispersion correction | -0.025148842 | Eh |
Report data
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