GENERAL INFO
| Title: | benthiavalicarb_CONF732_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399312 |
| 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 | 1.728401 |
| S1 | C15 | 1.751246 |
| F2 | C25 | 1.342290 |
| O3 | C11 | 1.221565 |
| O4 | C20 | 1.443963 |
| O4 | C17 | 1.331170 |
| O5 | C17 | 1.213948 |
| N6 | H36 | 1.010368 |
| N6 | C17 | 1.353354 |
| N6 | C10 | 1.441266 |
| N7 | H37 | 1.010928 |
| N7 | C12 | 1.443031 |
| N7 | C11 | 1.344426 |
| N8 | C19 | 1.374716 |
| N8 | C15 | 1.280749 |
| C9 | C10 | 1.538517 |
| C9 | H28 | 1.092394 |
| C9 | C13 | 1.523530 |
| C9 | C14 | 1.525129 |
| C10 | C11 | 1.528923 |
| C10 | H27 | 1.093552 |
| C12 | C16 | 1.521960 |
| C12 | C15 | 1.505769 |
| C12 | H29 | 1.092889 |
| C13 | H31 | 1.091178 |
| C13 | H30 | 1.091964 |
| C13 | H32 | 1.092065 |
| C14 | H33 | 1.091804 |
| C14 | H35 | 1.093144 |
| C14 | H34 | 1.091170 |
| C16 | H40 | 1.090906 |
| C16 | H39 | 1.089676 |
| C16 | H38 | 1.088230 |
| C18 | C21 | 1.390313 |
| C18 | C19 | 1.404102 |
| C19 | C22 | 1.394249 |
| C20 | C23 | 1.513145 |
| C20 | C24 | 1.515935 |
| C20 | H41 | 1.092490 |
| C21 | C25 | 1.376385 |
| C21 | H42 | 1.082181 |
| C22 | C26 | 1.380003 |
| C22 | H43 | 1.081995 |
| C23 | H45 | 1.091616 |
| C23 | H44 | 1.090104 |
| C23 | H46 | 1.090829 |
| C24 | H49 | 1.090626 |
| C24 | H48 | 1.090117 |
| C24 | H47 | 1.091673 |
| C25 | C26 | 1.392428 |
| C26 | H50 | 1.082108 |
Solvation input
| CPCM Dielectric | -0.04026540Eh |
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 | -1588.58055388 | Eh |
| Nuclear Repulsion | 2560.58878426 | Eh |
| Electronic Energy | -4149.16933814 | Eh |
| One Electron Energy | -7264.74998611 | Eh |
| Two Electron Energy | 3115.58064797 | Eh |
| Potential Energy | -3171.37042751 | Eh |
| Kinetic Energy | 1582.78987363 | Eh |
| Virial Ratio | 2.00365853 | |
| Dispersion correction | -0.024802085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.78682 | 45.30433 | -1.48249 |
| y | 15.75115 | -14.40799 | 1.34316 |
| z | 13.06970 | -10.64871 | 2.42099 |
| μ [Debye] | 7.98264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58055388 | Eh |
| Final Single Point Energy | -1588.60535596 | |
| CPCM Dielectric | -0.0402654 | Eh |
| Nuclear Repulsion | 2560.58878426 | Eh |
| Dispersion correction | -0.024802085 | Eh |
Report data
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