GENERAL INFO
| Title: | benthiavalicarb_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399370 |
| 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 | 1.752481 |
| S1 | C18 | 1.729380 |
| F2 | C25 | 1.341149 |
| O3 | C11 | 1.221579 |
| O4 | C20 | 1.441519 |
| O4 | C17 | 1.334105 |
| O5 | C17 | 1.216562 |
| N6 | H36 | 1.009516 |
| N6 | C10 | 1.437997 |
| N6 | C17 | 1.345321 |
| N7 | H37 | 1.010466 |
| N7 | C11 | 1.343797 |
| N7 | C12 | 1.439693 |
| N8 | C19 | 1.374612 |
| N8 | C15 | 1.280372 |
| C9 | C14 | 1.524136 |
| C9 | H28 | 1.094846 |
| C9 | C10 | 1.546910 |
| C9 | C13 | 1.523408 |
| C10 | H27 | 1.092481 |
| C10 | C11 | 1.524140 |
| C12 | C15 | 1.509388 |
| C12 | H29 | 1.092313 |
| C12 | C16 | 1.524970 |
| C13 | H31 | 1.091047 |
| C13 | H30 | 1.091219 |
| C13 | H32 | 1.091631 |
| C14 | H34 | 1.091097 |
| C14 | H33 | 1.089929 |
| C14 | H35 | 1.092002 |
| C16 | H38 | 1.089126 |
| C16 | H40 | 1.090873 |
| C16 | H39 | 1.089666 |
| C18 | C21 | 1.389525 |
| C18 | C19 | 1.402811 |
| C19 | C22 | 1.393450 |
| C20 | H41 | 1.092369 |
| C20 | C23 | 1.513616 |
| C20 | C24 | 1.515973 |
| C21 | C25 | 1.376947 |
| C21 | H42 | 1.082082 |
| C22 | H43 | 1.081999 |
| C22 | C26 | 1.379883 |
| C23 | H45 | 1.090256 |
| C23 | H44 | 1.090595 |
| C23 | H46 | 1.091559 |
| C24 | H47 | 1.090415 |
| C24 | H48 | 1.090731 |
| C24 | H49 | 1.091603 |
| C25 | C26 | 1.391839 |
| C26 | H50 | 1.081986 |
Solvation input
| CPCM Dielectric | -0.03803566Eh |
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 | -1588.57955802 | Eh |
| Nuclear Repulsion | 2519.44430773 | Eh |
| Electronic Energy | -4108.02386575 | Eh |
| One Electron Energy | -7183.23402447 | Eh |
| Two Electron Energy | 3075.21015871 | Eh |
| Potential Energy | -3171.37944653 | Eh |
| Kinetic Energy | 1582.79988851 | Eh |
| Virial Ratio | 2.00365155 | |
| Dispersion correction | -0.025604359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.40746 | 43.45897 | 0.05152 |
| y | 24.29244 | -25.38825 | -1.09581 |
| z | 12.57215 | -12.28557 | 0.28658 |
| μ [Debye] | 2.88198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57955802 | Eh |
| Final Single Point Energy | -1588.60516238 | |
| CPCM Dielectric | -0.03803566 | Eh |
| Nuclear Repulsion | 2519.44430773 | Eh |
| Dispersion correction | -0.025604359 | Eh |
Report data
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