GENERAL INFO
| Title: | benthiavalicarb_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399396 |
| 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 | 1.728901 |
| S1 | C15 | 1.754584 |
| F2 | C25 | 1.341436 |
| O3 | C11 | 1.220965 |
| O4 | C20 | 1.443342 |
| O4 | C17 | 1.331135 |
| O5 | C17 | 1.216856 |
| N6 | H36 | 1.010240 |
| N6 | C17 | 1.349060 |
| N6 | C10 | 1.448322 |
| N7 | C11 | 1.344445 |
| N7 | H37 | 1.007099 |
| N7 | C12 | 1.448756 |
| N8 | C15 | 1.278963 |
| N8 | C19 | 1.375518 |
| C9 | H28 | 1.094938 |
| C9 | C13 | 1.524978 |
| C9 | C10 | 1.529252 |
| C9 | C14 | 1.524061 |
| C10 | H27 | 1.092656 |
| C10 | C11 | 1.531493 |
| C12 | H29 | 1.093488 |
| C12 | C16 | 1.521173 |
| C12 | C15 | 1.502644 |
| C13 | H32 | 1.090753 |
| C13 | H30 | 1.090411 |
| C13 | H31 | 1.092628 |
| C14 | H34 | 1.089807 |
| C14 | H33 | 1.092662 |
| C14 | H35 | 1.091051 |
| C16 | H40 | 1.087632 |
| C16 | H38 | 1.088407 |
| C16 | H39 | 1.089568 |
| C18 | C21 | 1.389603 |
| C18 | C19 | 1.403349 |
| C19 | C22 | 1.392966 |
| C20 | C24 | 1.513236 |
| C20 | H41 | 1.092180 |
| C20 | C23 | 1.514713 |
| C21 | C25 | 1.377416 |
| C21 | H42 | 1.082095 |
| C22 | H43 | 1.081778 |
| C22 | C26 | 1.380243 |
| C23 | H46 | 1.090639 |
| C23 | H44 | 1.091339 |
| C23 | H45 | 1.089497 |
| C24 | H47 | 1.091199 |
| C24 | H49 | 1.089942 |
| C24 | H48 | 1.090377 |
| C25 | C26 | 1.391074 |
| C26 | H50 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.03759711Eh |
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 | -1588.57664795 | Eh |
| Nuclear Repulsion | 2646.71295211 | Eh |
| Electronic Energy | -4235.28960006 | Eh |
| One Electron Energy | -7437.89121847 | Eh |
| Two Electron Energy | 3202.60161841 | Eh |
| Potential Energy | -3171.40119773 | Eh |
| Kinetic Energy | 1582.82454978 | Eh |
| Virial Ratio | 2.00363407 | |
| Dispersion correction | -0.026735126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.51103 | 35.54554 | -0.96549 |
| y | 6.23607 | -5.25852 | 0.97755 |
| z | -1.33701 | 0.54279 | -0.79421 |
| μ [Debye] | 4.03381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57664795 | Eh |
| Final Single Point Energy | -1588.60338308 | |
| CPCM Dielectric | -0.03759711 | Eh |
| Nuclear Repulsion | 2646.71295211 | Eh |
| Dispersion correction | -0.026735126 | Eh |
Report data
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