GENERAL INFO
| Title: | benthiavalicarb_CONF714_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399314 |
| 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 | 1.728703 |
| S1 | C15 | 1.752063 |
| F2 | C25 | 1.342174 |
| O3 | C11 | 1.220797 |
| O4 | C20 | 1.443356 |
| O4 | C17 | 1.331303 |
| O5 | C17 | 1.213411 |
| N6 | H36 | 1.010340 |
| N6 | C17 | 1.354317 |
| N6 | C10 | 1.441015 |
| N7 | H37 | 1.009561 |
| N7 | C12 | 1.442822 |
| N7 | C11 | 1.345927 |
| N8 | C19 | 1.374258 |
| N8 | C15 | 1.280550 |
| C9 | C10 | 1.537043 |
| C9 | H28 | 1.092258 |
| C9 | C13 | 1.523226 |
| C9 | C14 | 1.524811 |
| C10 | C11 | 1.528976 |
| C10 | H27 | 1.094196 |
| C12 | C16 | 1.522039 |
| C12 | C15 | 1.504853 |
| C12 | H29 | 1.092714 |
| C13 | H30 | 1.091107 |
| C13 | H32 | 1.092320 |
| C13 | H31 | 1.091680 |
| C14 | H34 | 1.091677 |
| C14 | H33 | 1.092971 |
| C14 | H35 | 1.090952 |
| C16 | H39 | 1.091005 |
| C16 | H38 | 1.089504 |
| C16 | H40 | 1.088319 |
| C18 | C21 | 1.390003 |
| C18 | C19 | 1.404305 |
| C19 | C22 | 1.394095 |
| C20 | C23 | 1.513376 |
| C20 | C24 | 1.515889 |
| C20 | H41 | 1.092602 |
| C21 | C25 | 1.376401 |
| C21 | H42 | 1.082235 |
| C22 | C26 | 1.380114 |
| C22 | H43 | 1.082114 |
| C23 | H46 | 1.091526 |
| C23 | H45 | 1.089931 |
| C23 | H44 | 1.090889 |
| C24 | H49 | 1.090711 |
| C24 | H48 | 1.090164 |
| C24 | H47 | 1.091707 |
| C25 | C26 | 1.392148 |
| C26 | H50 | 1.082178 |
Solvation input
| CPCM Dielectric | -0.03943683Eh |
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 | -1588.58023759 | Eh |
| Nuclear Repulsion | 2550.38053129 | Eh |
| Electronic Energy | -4138.96076888 | Eh |
| One Electron Energy | -7244.15717730 | Eh |
| Two Electron Energy | 3105.19640842 | Eh |
| Potential Energy | -3171.38112939 | Eh |
| Kinetic Energy | 1582.80089179 | Eh |
| Virial Ratio | 2.00365134 | |
| Dispersion correction | -0.024705628 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.30662 | 46.06874 | -1.23788 |
| y | 16.55030 | -15.20177 | 1.34853 |
| z | 12.87720 | -10.55578 | 2.32142 |
| μ [Debye] | 7.51438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58023759 | Eh |
| Final Single Point Energy | -1588.60494322 | |
| CPCM Dielectric | -0.03943683 | Eh |
| Nuclear Repulsion | 2550.38053129 | Eh |
| Dispersion correction | -0.024705628 | Eh |
Report data
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