GENERAL INFO
| Title: | benthiavalicarb_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399380 |
| 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 | 1.752976 |
| S1 | C18 | 1.728771 |
| F2 | C25 | 1.340996 |
| O3 | C11 | 1.223015 |
| O4 | C20 | 1.441847 |
| O4 | C17 | 1.333911 |
| O5 | C17 | 1.216156 |
| N6 | H36 | 1.010009 |
| N6 | C10 | 1.444321 |
| N6 | C17 | 1.346689 |
| N7 | C11 | 1.339690 |
| N7 | H37 | 1.009063 |
| N7 | C12 | 1.441342 |
| N8 | C15 | 1.279772 |
| N8 | C19 | 1.375094 |
| C9 | C10 | 1.538034 |
| C9 | C14 | 1.523358 |
| C9 | H28 | 1.095707 |
| C9 | C13 | 1.524008 |
| C10 | C11 | 1.525946 |
| C10 | H27 | 1.092180 |
| C12 | C15 | 1.507029 |
| C12 | C16 | 1.525050 |
| C12 | H29 | 1.093667 |
| C13 | H31 | 1.090703 |
| C13 | H30 | 1.090912 |
| C13 | H32 | 1.093154 |
| C14 | H33 | 1.092622 |
| C14 | H34 | 1.090634 |
| C14 | H35 | 1.091333 |
| C16 | H38 | 1.088990 |
| C16 | H40 | 1.090734 |
| C16 | H39 | 1.089927 |
| C18 | C19 | 1.403042 |
| C18 | C21 | 1.389235 |
| C19 | C22 | 1.393602 |
| C20 | C23 | 1.513958 |
| C20 | C24 | 1.515891 |
| C20 | H41 | 1.092578 |
| C21 | H42 | 1.082179 |
| C21 | C25 | 1.376691 |
| C22 | C26 | 1.379950 |
| C22 | H43 | 1.081943 |
| C23 | H45 | 1.090140 |
| C23 | H44 | 1.090782 |
| C23 | H46 | 1.091546 |
| C24 | H47 | 1.091693 |
| C24 | H48 | 1.089941 |
| C24 | H49 | 1.090773 |
| C25 | C26 | 1.391799 |
| C26 | H50 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03887193Eh |
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 | -1588.57915873 | Eh |
| Nuclear Repulsion | 2500.97429583 | Eh |
| Electronic Energy | -4089.55345456 | Eh |
| One Electron Energy | -7146.44154503 | Eh |
| Two Electron Energy | 3056.88809047 | Eh |
| Potential Energy | -3171.37865975 | Eh |
| Kinetic Energy | 1582.79950102 | Eh |
| Virial Ratio | 2.00365154 | |
| Dispersion correction | -0.025008523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.76992 | 48.04729 | -0.72262 |
| y | 22.76226 | -23.57633 | -0.81407 |
| z | 12.90263 | -13.05957 | -0.15694 |
| μ [Debye] | 2.79542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57915873 | Eh |
| Final Single Point Energy | -1588.60416726 | |
| CPCM Dielectric | -0.03887193 | Eh |
| Nuclear Repulsion | 2500.97429583 | Eh |
| Dispersion correction | -0.025008523 | Eh |
Report data
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