GENERAL INFO
| Title: | benthiavalicarb_CONF574_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399340 |
| 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 | 1.751375 |
| S1 | C18 | 1.728846 |
| F2 | C25 | 1.340683 |
| O3 | C11 | 1.222408 |
| O4 | C17 | 1.330929 |
| O4 | C20 | 1.442869 |
| O5 | C17 | 1.214590 |
| N6 | H36 | 1.009065 |
| N6 | C17 | 1.350689 |
| N6 | C10 | 1.440540 |
| N7 | H37 | 1.009099 |
| N7 | C11 | 1.341063 |
| N7 | C12 | 1.437989 |
| N8 | C19 | 1.375063 |
| N8 | C15 | 1.281431 |
| C9 | C10 | 1.538823 |
| C9 | H28 | 1.093203 |
| C9 | C14 | 1.525566 |
| C9 | C13 | 1.523871 |
| C10 | C11 | 1.529556 |
| C10 | H27 | 1.093489 |
| C12 | H29 | 1.091428 |
| C12 | C16 | 1.527698 |
| C12 | C15 | 1.506997 |
| C13 | H31 | 1.090933 |
| C13 | H32 | 1.091444 |
| C13 | H30 | 1.091755 |
| C14 | H35 | 1.092822 |
| C14 | H34 | 1.090846 |
| C14 | H33 | 1.090791 |
| C16 | H38 | 1.090069 |
| C16 | H40 | 1.090741 |
| C16 | H39 | 1.089417 |
| C18 | C21 | 1.389254 |
| C18 | C19 | 1.403223 |
| C19 | C22 | 1.393835 |
| C20 | C23 | 1.513146 |
| C20 | H41 | 1.092235 |
| C20 | C24 | 1.515060 |
| C21 | C25 | 1.376865 |
| C21 | H42 | 1.082159 |
| C22 | C26 | 1.379711 |
| C22 | H43 | 1.082148 |
| C23 | H44 | 1.090950 |
| C23 | H46 | 1.091735 |
| C23 | H45 | 1.090246 |
| C24 | H47 | 1.091602 |
| C24 | H48 | 1.090569 |
| C24 | H49 | 1.090678 |
| C25 | C26 | 1.391762 |
| C26 | H50 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.04362758Eh |
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 | -1588.57845673 | Eh |
| Nuclear Repulsion | 2622.67890817 | Eh |
| Electronic Energy | -4211.25736490 | Eh |
| One Electron Energy | -7389.49391364 | Eh |
| Two Electron Energy | 3178.23654874 | Eh |
| Potential Energy | -3171.38107805 | Eh |
| Kinetic Energy | 1582.80262132 | Eh |
| Virial Ratio | 2.00364912 | |
| Dispersion correction | -0.027099183 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.64546 | 41.16038 | -0.48508 |
| y | 14.86874 | -14.38172 | 0.48702 |
| z | 12.76926 | -9.87764 | 2.89162 |
| μ [Debye] | 7.55472 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57845673 | Eh |
| Final Single Point Energy | -1588.60555591 | |
| CPCM Dielectric | -0.04362758 | Eh |
| Nuclear Repulsion | 2622.67890817 | Eh |
| Dispersion correction | -0.027099183 | Eh |
Report data
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