GENERAL INFO
| Title: | benthiavalicarb_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399393 |
| 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 | 1.727820 |
| S1 | C15 | 1.743094 |
| F2 | C25 | 1.341379 |
| O3 | C11 | 1.220879 |
| O4 | C17 | 1.329879 |
| O4 | C20 | 1.445597 |
| O5 | C17 | 1.215018 |
| N6 | H36 | 1.008948 |
| N6 | C10 | 1.445463 |
| N6 | C17 | 1.350571 |
| N7 | C12 | 1.449849 |
| N7 | H37 | 1.010334 |
| N7 | C11 | 1.346705 |
| N8 | C19 | 1.371720 |
| N8 | C15 | 1.283504 |
| C9 | H28 | 1.095975 |
| C9 | C10 | 1.541313 |
| C9 | C13 | 1.525636 |
| C9 | C14 | 1.523526 |
| C10 | H27 | 1.094709 |
| C10 | C11 | 1.529826 |
| C12 | C16 | 1.519309 |
| C12 | H29 | 1.089725 |
| C12 | C15 | 1.507541 |
| C13 | H31 | 1.090688 |
| C13 | H32 | 1.091464 |
| C13 | H30 | 1.090944 |
| C14 | H33 | 1.090310 |
| C14 | H34 | 1.091019 |
| C14 | H35 | 1.090655 |
| C16 | H38 | 1.089722 |
| C16 | H40 | 1.089314 |
| C16 | H39 | 1.089368 |
| C18 | C19 | 1.404526 |
| C18 | C21 | 1.390530 |
| C19 | C22 | 1.394437 |
| C20 | C23 | 1.513072 |
| C20 | C24 | 1.515413 |
| C20 | H41 | 1.092769 |
| C21 | C25 | 1.376439 |
| C21 | H42 | 1.082403 |
| C22 | H43 | 1.082003 |
| C22 | C26 | 1.379051 |
| C23 | H46 | 1.090845 |
| C23 | H45 | 1.091938 |
| C23 | H44 | 1.090093 |
| C24 | H49 | 1.090793 |
| C24 | H47 | 1.091648 |
| C24 | H48 | 1.089684 |
| C25 | C26 | 1.392557 |
| C26 | H50 | 1.082211 |
Solvation input
| CPCM Dielectric | -0.04078591Eh |
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 | -1588.57534291 | Eh |
| Nuclear Repulsion | 2728.60206782 | Eh |
| Electronic Energy | -4317.17741073 | Eh |
| One Electron Energy | -7601.96505459 | Eh |
| Two Electron Energy | 3284.78764386 | Eh |
| Potential Energy | -3171.38012081 | Eh |
| Kinetic Energy | 1582.80477790 | Eh |
| Virial Ratio | 2.00364578 | |
| Dispersion correction | -0.030382472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.47739 | 32.72787 | -0.74953 |
| y | 6.51983 | -5.63598 | 0.88385 |
| z | 14.07668 | -11.50891 | 2.56777 |
| μ [Debye] | 7.16067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57534291 | Eh |
| Final Single Point Energy | -1588.60572538 | |
| CPCM Dielectric | -0.04078591 | Eh |
| Nuclear Repulsion | 2728.60206782 | Eh |
| Dispersion correction | -0.030382472 | Eh |
Report data
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