GENERAL INFO
| Title: | benthiavalicarb_CONF788_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399302 |
| 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 | 1.729831 |
| S1 | C15 | 1.751721 |
| F2 | C25 | 1.341845 |
| O3 | C11 | 1.221610 |
| O4 | C17 | 1.334719 |
| O4 | C20 | 1.440690 |
| O5 | C17 | 1.216650 |
| N6 | H36 | 1.009033 |
| N6 | C10 | 1.440708 |
| N6 | C17 | 1.344287 |
| N7 | C11 | 1.343819 |
| N7 | C12 | 1.447694 |
| N7 | H37 | 1.009313 |
| N8 | C19 | 1.374983 |
| N8 | C15 | 1.279890 |
| C9 | C14 | 1.523250 |
| C9 | H28 | 1.094840 |
| C9 | C10 | 1.546895 |
| C9 | C13 | 1.523079 |
| C10 | H27 | 1.093002 |
| C10 | C11 | 1.525211 |
| C12 | C16 | 1.523392 |
| C12 | C15 | 1.499776 |
| C12 | H29 | 1.093934 |
| C13 | H30 | 1.090998 |
| C13 | H32 | 1.090949 |
| C13 | H31 | 1.091860 |
| C14 | H34 | 1.092088 |
| C14 | H33 | 1.090969 |
| C14 | H35 | 1.090757 |
| C16 | H40 | 1.088574 |
| C16 | H39 | 1.090770 |
| C16 | H38 | 1.090503 |
| C18 | C19 | 1.403752 |
| C18 | C21 | 1.389487 |
| C19 | C22 | 1.393424 |
| C20 | C23 | 1.516341 |
| C20 | C24 | 1.513629 |
| C20 | H41 | 1.092707 |
| C21 | C25 | 1.377064 |
| C21 | H42 | 1.082236 |
| C22 | H43 | 1.082031 |
| C22 | C26 | 1.380303 |
| C23 | H44 | 1.090607 |
| C23 | H46 | 1.090103 |
| C23 | H45 | 1.091609 |
| C24 | H49 | 1.090109 |
| C24 | H48 | 1.090759 |
| C24 | H47 | 1.091506 |
| C25 | C26 | 1.391698 |
| C26 | H50 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.04064343Eh |
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 | -1588.57847156 | Eh |
| Nuclear Repulsion | 2532.01562075 | Eh |
| Electronic Energy | -4120.59409231 | Eh |
| One Electron Energy | -7208.17884174 | Eh |
| Two Electron Energy | 3087.58474943 | Eh |
| Potential Energy | -3171.38571029 | Eh |
| Kinetic Energy | 1582.80723873 | Eh |
| Virial Ratio | 2.00364620 | |
| Dispersion correction | -0.025347513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.62884 | 39.61250 | -1.01634 |
| y | 21.11777 | -22.18717 | -1.06940 |
| z | -3.42507 | 3.49373 | 0.06866 |
| μ [Debye] | 3.75403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57847156 | Eh |
| Final Single Point Energy | -1588.60381907 | |
| CPCM Dielectric | -0.04064343 | Eh |
| Nuclear Repulsion | 2532.01562075 | Eh |
| Dispersion correction | -0.025347513 | Eh |
Report data
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