GENERAL INFO
| Title: | benthiavalicarb_CONF651_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399328 |
| 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 | 1.728493 |
| S1 | C15 | 1.751473 |
| F2 | C25 | 1.341099 |
| O3 | C11 | 1.222658 |
| O4 | C20 | 1.443068 |
| O4 | C17 | 1.330800 |
| O5 | C17 | 1.213758 |
| N6 | C17 | 1.354328 |
| N6 | H36 | 1.010337 |
| N6 | C10 | 1.441975 |
| N7 | C12 | 1.439291 |
| N7 | H37 | 1.010324 |
| N7 | C11 | 1.340893 |
| N8 | C19 | 1.375497 |
| N8 | C15 | 1.280802 |
| C9 | C10 | 1.537335 |
| C9 | H28 | 1.092086 |
| C9 | C14 | 1.524455 |
| C9 | C13 | 1.523657 |
| C10 | C11 | 1.529033 |
| C10 | H27 | 1.094462 |
| C12 | C16 | 1.526913 |
| C12 | C15 | 1.506448 |
| C12 | H29 | 1.091144 |
| C13 | H31 | 1.091466 |
| C13 | H32 | 1.092204 |
| C13 | H30 | 1.091206 |
| C14 | H33 | 1.091543 |
| C14 | H35 | 1.092545 |
| C14 | H34 | 1.091018 |
| C16 | H39 | 1.089547 |
| C16 | H40 | 1.090770 |
| C16 | H38 | 1.089813 |
| C18 | C21 | 1.389233 |
| C18 | C19 | 1.403224 |
| C19 | C22 | 1.393936 |
| C20 | C23 | 1.513653 |
| C20 | C24 | 1.515469 |
| C20 | H41 | 1.092657 |
| C21 | H42 | 1.081991 |
| C21 | C25 | 1.376607 |
| C22 | C26 | 1.380246 |
| C22 | H43 | 1.081936 |
| C23 | H46 | 1.091406 |
| C23 | H44 | 1.090570 |
| C23 | H45 | 1.090112 |
| C24 | H48 | 1.090621 |
| C24 | H47 | 1.089814 |
| C24 | H49 | 1.091572 |
| C25 | C26 | 1.392067 |
| C26 | H50 | 1.082056 |
Solvation input
| CPCM Dielectric | -0.03860763Eh |
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 | -1588.57902542 | Eh |
| Nuclear Repulsion | 2526.57900447 | Eh |
| Electronic Energy | -4115.15802989 | Eh |
| One Electron Energy | -7197.00375563 | Eh |
| Two Electron Energy | 3081.84572574 | Eh |
| Potential Energy | -3171.37881998 | Eh |
| Kinetic Energy | 1582.79979456 | Eh |
| Virial Ratio | 2.00365127 | |
| Dispersion correction | -0.024293100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.35645 | 48.82665 | -0.52980 |
| y | 24.24441 | -23.56605 | 0.67836 |
| z | 11.13116 | -8.61544 | 2.51572 |
| μ [Debye] | 6.75836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57902542 | Eh |
| Final Single Point Energy | -1588.60331852 | |
| CPCM Dielectric | -0.03860763 | Eh |
| Nuclear Repulsion | 2526.57900447 | Eh |
| Dispersion correction | -0.024293100 | Eh |
Report data
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