GENERAL INFO
| Title: | benthiavalicarb_CONF569_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399342 |
| 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 | 1.751433 |
| S1 | C18 | 1.728685 |
| F2 | C25 | 1.340682 |
| O3 | C11 | 1.222331 |
| O4 | C17 | 1.330874 |
| O4 | C20 | 1.443096 |
| O5 | C17 | 1.214603 |
| N6 | H36 | 1.008966 |
| N6 | C17 | 1.350806 |
| N6 | C10 | 1.440813 |
| N7 | H37 | 1.009005 |
| N7 | C11 | 1.341181 |
| N7 | C12 | 1.438203 |
| N8 | C19 | 1.375092 |
| N8 | C15 | 1.281368 |
| C9 | C10 | 1.539109 |
| C9 | H28 | 1.093129 |
| C9 | C14 | 1.525722 |
| C9 | C13 | 1.524088 |
| C10 | C11 | 1.529571 |
| C10 | H27 | 1.093441 |
| C12 | H29 | 1.091265 |
| C12 | C16 | 1.527654 |
| C12 | C15 | 1.507122 |
| C13 | H31 | 1.090751 |
| C13 | H32 | 1.091320 |
| C13 | H30 | 1.091569 |
| C14 | H35 | 1.092494 |
| C14 | H34 | 1.090469 |
| C14 | H33 | 1.090897 |
| C16 | H38 | 1.090752 |
| C16 | H39 | 1.089965 |
| C16 | H40 | 1.089505 |
| C18 | C19 | 1.403231 |
| C18 | C21 | 1.389226 |
| C19 | C22 | 1.393814 |
| C20 | C23 | 1.513200 |
| C20 | H41 | 1.092162 |
| C20 | C24 | 1.515151 |
| C21 | C25 | 1.376823 |
| C21 | H42 | 1.082142 |
| C22 | C26 | 1.379676 |
| C22 | H43 | 1.082059 |
| C23 | H44 | 1.090895 |
| C23 | H46 | 1.091677 |
| C23 | H45 | 1.090266 |
| C24 | H47 | 1.091525 |
| C24 | H48 | 1.090498 |
| C24 | H49 | 1.090626 |
| C25 | C26 | 1.391716 |
| C26 | H50 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.04373281Eh |
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 | -1588.57840596 | Eh |
| Nuclear Repulsion | 2624.21926282 | Eh |
| Electronic Energy | -4212.79766878 | Eh |
| One Electron Energy | -7392.59355424 | Eh |
| Two Electron Energy | 3179.79588546 | Eh |
| Potential Energy | -3171.38188199 | Eh |
| Kinetic Energy | 1582.80347603 | Eh |
| Virial Ratio | 2.00364855 | |
| Dispersion correction | -0.027151523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.61669 | 41.08568 | -0.53101 |
| y | 14.91374 | -14.42823 | 0.48551 |
| z | 12.74186 | -9.84180 | 2.90005 |
| μ [Debye] | 7.59483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57840596 | Eh |
| Final Single Point Energy | -1588.60555749 | |
| CPCM Dielectric | -0.04373281 | Eh |
| Nuclear Repulsion | 2624.21926282 | Eh |
| Dispersion correction | -0.027151523 | Eh |
Report data
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