GENERAL INFO
| Title: | benthiavalicarb_CONF671_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399324 |
| 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 | 1.728910 |
| S1 | C15 | 1.749699 |
| F2 | C25 | 1.342406 |
| O3 | C11 | 1.221718 |
| O4 | C20 | 1.443740 |
| O4 | C17 | 1.331182 |
| O5 | C17 | 1.213869 |
| N6 | C17 | 1.351801 |
| N6 | H36 | 1.009667 |
| N6 | C10 | 1.440138 |
| N7 | H37 | 1.009376 |
| N7 | C12 | 1.443064 |
| N7 | C11 | 1.344622 |
| N8 | C19 | 1.374245 |
| N8 | C15 | 1.281010 |
| C9 | C10 | 1.539697 |
| C9 | H28 | 1.092737 |
| C9 | C13 | 1.523456 |
| C9 | C14 | 1.525639 |
| C10 | C11 | 1.528869 |
| C10 | H27 | 1.092969 |
| C12 | C16 | 1.522547 |
| C12 | H29 | 1.092741 |
| C12 | C15 | 1.505320 |
| C13 | H32 | 1.092074 |
| C13 | H31 | 1.091340 |
| C13 | H30 | 1.091819 |
| C14 | H33 | 1.092224 |
| C14 | H35 | 1.093339 |
| C14 | H34 | 1.091540 |
| C16 | H38 | 1.091095 |
| C16 | H40 | 1.089786 |
| C16 | H39 | 1.088195 |
| C18 | C21 | 1.390636 |
| C18 | C19 | 1.404205 |
| C19 | C22 | 1.394215 |
| C20 | H41 | 1.092476 |
| C20 | C24 | 1.513420 |
| C20 | C23 | 1.515773 |
| C21 | C25 | 1.376631 |
| C21 | H42 | 1.082496 |
| C22 | C26 | 1.380046 |
| C22 | H43 | 1.082156 |
| C23 | H44 | 1.090770 |
| C23 | H46 | 1.090281 |
| C23 | H45 | 1.091805 |
| C24 | H47 | 1.091471 |
| C24 | H49 | 1.090112 |
| C24 | H48 | 1.090687 |
| C25 | C26 | 1.392515 |
| C26 | H50 | 1.082194 |
Solvation input
| CPCM Dielectric | -0.04188861Eh |
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 | -1588.58069535 | Eh |
| Nuclear Repulsion | 2590.02587951 | Eh |
| Electronic Energy | -4178.60657487 | Eh |
| One Electron Energy | -7323.75872992 | Eh |
| Two Electron Energy | 3145.15215505 | Eh |
| Potential Energy | -3171.36812642 | Eh |
| Kinetic Energy | 1582.78743107 | Eh |
| Virial Ratio | 2.00366017 | |
| Dispersion correction | -0.025496779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.09504 | 41.37687 | -1.71818 |
| y | 12.32952 | -11.06144 | 1.26808 |
| z | 15.15036 | -12.49265 | 2.65772 |
| μ [Debye] | 8.66586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58069535 | Eh |
| Final Single Point Energy | -1588.60619213 | |
| CPCM Dielectric | -0.04188861 | Eh |
| Nuclear Repulsion | 2590.02587951 | Eh |
| Dispersion correction | -0.025496779 | Eh |
Report data
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