GENERAL INFO
| Title: | benthiavalicarb_CONF173_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399382 |
| 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 | 1.752788 |
| S1 | C18 | 1.729456 |
| F2 | C25 | 1.340937 |
| O3 | C11 | 1.222884 |
| O4 | C20 | 1.442051 |
| O4 | C17 | 1.334017 |
| O5 | C17 | 1.216229 |
| N6 | H36 | 1.010068 |
| N6 | C17 | 1.346847 |
| N6 | C10 | 1.444250 |
| N7 | C11 | 1.340344 |
| N7 | H37 | 1.009217 |
| N7 | C12 | 1.440375 |
| N8 | C19 | 1.374490 |
| N8 | C15 | 1.279875 |
| C9 | H28 | 1.095693 |
| C9 | C13 | 1.524258 |
| C9 | C14 | 1.523286 |
| C9 | C10 | 1.535970 |
| C10 | H27 | 1.091669 |
| C10 | C11 | 1.526335 |
| C12 | C15 | 1.507268 |
| C12 | C16 | 1.525838 |
| C12 | H29 | 1.092574 |
| C13 | H30 | 1.090844 |
| C13 | H32 | 1.092928 |
| C13 | H31 | 1.090657 |
| C14 | H33 | 1.090390 |
| C14 | H35 | 1.092524 |
| C14 | H34 | 1.091203 |
| C16 | H38 | 1.089179 |
| C16 | H40 | 1.090923 |
| C16 | H39 | 1.089675 |
| C18 | C19 | 1.402825 |
| C18 | C21 | 1.389452 |
| C19 | C22 | 1.393518 |
| C20 | H41 | 1.092318 |
| C20 | C24 | 1.513666 |
| C20 | C23 | 1.515989 |
| C21 | H42 | 1.082133 |
| C21 | C25 | 1.376958 |
| C22 | C26 | 1.379766 |
| C22 | H43 | 1.082024 |
| C23 | H46 | 1.091596 |
| C23 | H45 | 1.090719 |
| C23 | H44 | 1.090215 |
| C24 | H47 | 1.090735 |
| C24 | H48 | 1.090140 |
| C24 | H49 | 1.091548 |
| C25 | C26 | 1.391853 |
| C26 | H50 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03834333Eh |
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 | -1588.57898896 | Eh |
| Nuclear Repulsion | 2497.62755115 | Eh |
| Electronic Energy | -4086.20654011 | Eh |
| One Electron Energy | -7139.58077892 | Eh |
| Two Electron Energy | 3053.37423880 | Eh |
| Potential Energy | -3171.38334903 | Eh |
| Kinetic Energy | 1582.80436007 | Eh |
| Virial Ratio | 2.00364835 | |
| Dispersion correction | -0.024783044 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.57952 | 46.94116 | -0.63836 |
| y | 24.40735 | -25.16358 | -0.75623 |
| z | 11.06487 | -10.62597 | 0.43890 |
| μ [Debye] | 2.75176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57898896 | Eh |
| Final Single Point Energy | -1588.60377201 | |
| CPCM Dielectric | -0.03834333 | Eh |
| Nuclear Repulsion | 2497.62755115 | Eh |
| Dispersion correction | -0.024783044 | Eh |
Report data
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