GENERAL INFO
| Title: | benthiavalicarb_CONF632_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399332 |
| 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 | 1.729308 |
| S1 | C15 | 1.751160 |
| F2 | C25 | 1.341016 |
| O3 | C11 | 1.223092 |
| O4 | C20 | 1.442967 |
| O4 | C17 | 1.331760 |
| O5 | C17 | 1.213468 |
| N6 | C17 | 1.353895 |
| N6 | H36 | 1.010372 |
| N6 | C10 | 1.441248 |
| N7 | C12 | 1.439795 |
| N7 | H37 | 1.009210 |
| N7 | C11 | 1.341045 |
| N8 | C19 | 1.374713 |
| N8 | C15 | 1.280854 |
| C9 | C10 | 1.536743 |
| C9 | H28 | 1.092385 |
| C9 | C14 | 1.524728 |
| C9 | C13 | 1.523729 |
| C10 | C11 | 1.529998 |
| C10 | H27 | 1.094116 |
| C12 | C16 | 1.527642 |
| C12 | C15 | 1.504984 |
| C12 | H29 | 1.091034 |
| C13 | H32 | 1.091781 |
| C13 | H30 | 1.092461 |
| C13 | H31 | 1.091127 |
| C14 | H34 | 1.091755 |
| C14 | H33 | 1.093018 |
| C14 | H35 | 1.091048 |
| C16 | H40 | 1.089624 |
| C16 | H38 | 1.090771 |
| C16 | H39 | 1.090212 |
| C18 | C21 | 1.389171 |
| C18 | C19 | 1.403135 |
| C19 | C22 | 1.393618 |
| C20 | C23 | 1.513162 |
| C20 | C24 | 1.515986 |
| C20 | H41 | 1.092657 |
| C21 | H42 | 1.082234 |
| C21 | C25 | 1.376648 |
| C22 | H43 | 1.082110 |
| C22 | C26 | 1.380100 |
| C23 | H44 | 1.089946 |
| C23 | H46 | 1.090890 |
| C23 | H45 | 1.091721 |
| C24 | H48 | 1.090674 |
| C24 | H49 | 1.091613 |
| C24 | H47 | 1.090080 |
| C25 | C26 | 1.391712 |
| C26 | H50 | 1.082191 |
Solvation input
| CPCM Dielectric | -0.03805666Eh |
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 | -1588.57906992 | Eh |
| Nuclear Repulsion | 2532.24335660 | Eh |
| Electronic Energy | -4120.82242652 | Eh |
| One Electron Energy | -7208.23103132 | Eh |
| Two Electron Energy | 3087.40860480 | Eh |
| Potential Energy | -3171.37756188 | Eh |
| Kinetic Energy | 1582.79849195 | Eh |
| Virial Ratio | 2.00365213 | |
| Dispersion correction | -0.024323718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.29511 | 48.02893 | -0.26619 |
| y | 22.98975 | -22.30625 | 0.68350 |
| z | 11.61000 | -9.14712 | 2.46288 |
| μ [Debye] | 6.53187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57906992 | Eh |
| Final Single Point Energy | -1588.60339364 | |
| CPCM Dielectric | -0.03805666 | Eh |
| Nuclear Repulsion | 2532.2433566 | Eh |
| Dispersion correction | -0.024323718 | Eh |
Report data
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