GENERAL INFO
| Title: | benthiavalicarb_CONF739_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399311 |
| 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 | 1.729157 |
| S1 | C15 | 1.752981 |
| F2 | C25 | 1.341612 |
| O3 | C11 | 1.220127 |
| O4 | C17 | 1.334016 |
| O4 | C20 | 1.441319 |
| O5 | C17 | 1.216010 |
| N6 | H36 | 1.009095 |
| N6 | C10 | 1.436351 |
| N6 | C17 | 1.346633 |
| N7 | C11 | 1.345842 |
| N7 | C12 | 1.447362 |
| N7 | H37 | 1.009335 |
| N8 | C19 | 1.375349 |
| N8 | C15 | 1.279595 |
| C9 | H28 | 1.094605 |
| C9 | C13 | 1.522837 |
| C9 | C10 | 1.543759 |
| C9 | C14 | 1.523961 |
| C10 | C11 | 1.528366 |
| C10 | H27 | 1.092986 |
| C12 | H29 | 1.093707 |
| C12 | C16 | 1.522838 |
| C12 | C15 | 1.501132 |
| C13 | H31 | 1.091210 |
| C13 | H30 | 1.091596 |
| C13 | H32 | 1.091341 |
| C14 | H34 | 1.090908 |
| C14 | H35 | 1.091915 |
| C14 | H33 | 1.091400 |
| C16 | H38 | 1.088673 |
| C16 | H40 | 1.090806 |
| C16 | H39 | 1.090526 |
| C18 | C19 | 1.403681 |
| C18 | C21 | 1.389624 |
| C19 | C22 | 1.393345 |
| C20 | C23 | 1.516185 |
| C20 | C24 | 1.513632 |
| C20 | H41 | 1.092656 |
| C21 | H42 | 1.082231 |
| C21 | C25 | 1.376961 |
| C22 | H43 | 1.082009 |
| C22 | C26 | 1.380241 |
| C23 | H45 | 1.091601 |
| C23 | H44 | 1.090726 |
| C23 | H46 | 1.090095 |
| C24 | H47 | 1.091553 |
| C24 | H48 | 1.090773 |
| C24 | H49 | 1.090063 |
| C25 | C26 | 1.391640 |
| C26 | H50 | 1.082056 |
Solvation input
| CPCM Dielectric | -0.04267620Eh |
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 | -1588.57932893 | Eh |
| Nuclear Repulsion | 2537.07667738 | Eh |
| Electronic Energy | -4125.65600631 | Eh |
| One Electron Energy | -7218.44713383 | Eh |
| Two Electron Energy | 3092.79112752 | Eh |
| Potential Energy | -3171.38699531 | Eh |
| Kinetic Energy | 1582.80766638 | Eh |
| Virial Ratio | 2.00364647 | |
| Dispersion correction | -0.025077043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.39778 | 40.59657 | -0.80121 |
| y | 19.49485 | -20.78713 | -1.29228 |
| z | -1.75218 | 2.44287 | 0.69069 |
| μ [Debye] | 4.24487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57932893 | Eh |
| Final Single Point Energy | -1588.60440598 | |
| CPCM Dielectric | -0.0426762 | Eh |
| Nuclear Repulsion | 2537.07667738 | Eh |
| Dispersion correction | -0.025077043 | Eh |
Report data
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