GENERAL INFO
| Title: | benthiavalicarb_CONF402_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399351 |
| 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 | 1.750738 |
| S1 | C18 | 1.728902 |
| F2 | C25 | 1.341201 |
| O3 | C11 | 1.221456 |
| O4 | C17 | 1.335123 |
| O4 | C20 | 1.440782 |
| O5 | C17 | 1.216153 |
| N6 | C17 | 1.345271 |
| N6 | C10 | 1.437165 |
| N6 | H36 | 1.008846 |
| N7 | C11 | 1.342539 |
| N7 | C12 | 1.441509 |
| N7 | H37 | 1.009003 |
| N8 | C15 | 1.280156 |
| N8 | C19 | 1.374086 |
| C9 | C13 | 1.523211 |
| C9 | H28 | 1.094885 |
| C9 | C10 | 1.546313 |
| C9 | C14 | 1.523794 |
| C10 | C11 | 1.525128 |
| C10 | H27 | 1.092426 |
| C12 | C15 | 1.507562 |
| C12 | H29 | 1.093593 |
| C12 | C16 | 1.523658 |
| C13 | H30 | 1.091245 |
| C13 | H32 | 1.091639 |
| C13 | H31 | 1.091341 |
| C14 | H33 | 1.091123 |
| C14 | H34 | 1.091913 |
| C14 | H35 | 1.090322 |
| C16 | H39 | 1.089009 |
| C16 | H38 | 1.090623 |
| C16 | H40 | 1.090118 |
| C18 | C19 | 1.403430 |
| C18 | C21 | 1.389115 |
| C19 | C22 | 1.393498 |
| C20 | C23 | 1.516653 |
| C20 | C24 | 1.514055 |
| C20 | H41 | 1.092734 |
| C21 | H42 | 1.082121 |
| C21 | C25 | 1.376640 |
| C22 | C26 | 1.380104 |
| C22 | H43 | 1.082095 |
| C23 | H44 | 1.090590 |
| C23 | H46 | 1.090017 |
| C23 | H45 | 1.091681 |
| C24 | H48 | 1.089989 |
| C24 | H47 | 1.090780 |
| C24 | H49 | 1.091612 |
| C25 | C26 | 1.391802 |
| C26 | H50 | 1.082111 |
Solvation input
| CPCM Dielectric | -0.03937102Eh |
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 | -1588.57952633 | Eh |
| Nuclear Repulsion | 2532.50036203 | Eh |
| Electronic Energy | -4121.07988836 | Eh |
| One Electron Energy | -7209.61593826 | Eh |
| Two Electron Energy | 3088.53604989 | Eh |
| Potential Energy | -3171.38807336 | Eh |
| Kinetic Energy | 1582.80854703 | Eh |
| Virial Ratio | 2.00364604 | |
| Dispersion correction | -0.025625556 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.30735 | 43.14411 | -0.16324 |
| y | 19.62206 | -20.88343 | -1.26136 |
| z | 10.44227 | -10.35540 | 0.08687 |
| μ [Debye] | 3.24040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57952633 | Eh |
| Final Single Point Energy | -1588.60515189 | |
| CPCM Dielectric | -0.03937102 | Eh |
| Nuclear Repulsion | 2532.50036203 | Eh |
| Dispersion correction | -0.025625556 | Eh |
Report data
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