GENERAL INFO
| Title: | benthiavalicarb_CONF861_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399299 |
| 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 | 1.755539 |
| S1 | C18 | 1.728735 |
| F2 | C25 | 1.341754 |
| O3 | C11 | 1.221917 |
| O4 | C20 | 1.443955 |
| O4 | C17 | 1.330995 |
| O5 | C17 | 1.213702 |
| N6 | C10 | 1.441571 |
| N6 | C17 | 1.354123 |
| N6 | H36 | 1.010511 |
| N7 | C11 | 1.342492 |
| N7 | C12 | 1.450481 |
| N7 | H37 | 1.008568 |
| N8 | C15 | 1.278719 |
| N8 | C19 | 1.376112 |
| C9 | C10 | 1.538942 |
| C9 | H28 | 1.092085 |
| C9 | C13 | 1.523401 |
| C9 | C14 | 1.525013 |
| C10 | C11 | 1.527144 |
| C10 | H27 | 1.093830 |
| C12 | C15 | 1.502032 |
| C12 | H29 | 1.093878 |
| C12 | C16 | 1.521638 |
| C13 | H31 | 1.092214 |
| C13 | H32 | 1.091097 |
| C13 | H30 | 1.091581 |
| C14 | H33 | 1.090966 |
| C14 | H34 | 1.092628 |
| C14 | H35 | 1.091633 |
| C16 | H38 | 1.089045 |
| C16 | H40 | 1.088100 |
| C16 | H39 | 1.089792 |
| C18 | C21 | 1.389153 |
| C18 | C19 | 1.403379 |
| C19 | C22 | 1.393112 |
| C20 | C23 | 1.513436 |
| C20 | H41 | 1.092504 |
| C20 | C24 | 1.515882 |
| C21 | H42 | 1.082289 |
| C21 | C25 | 1.377110 |
| C22 | C26 | 1.380929 |
| C22 | H43 | 1.082038 |
| C23 | H46 | 1.091486 |
| C23 | H44 | 1.090718 |
| C23 | H45 | 1.090076 |
| C24 | H49 | 1.091598 |
| C24 | H48 | 1.090590 |
| C24 | H47 | 1.089891 |
| C25 | C26 | 1.391270 |
| C26 | H50 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.04233764Eh |
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 | -1588.57788051 | Eh |
| Nuclear Repulsion | 2547.12084960 | Eh |
| Electronic Energy | -4135.69873011 | Eh |
| One Electron Energy | -7238.22359312 | Eh |
| Two Electron Energy | 3102.52486301 | Eh |
| Potential Energy | -3171.38581887 | Eh |
| Kinetic Energy | 1582.80793836 | Eh |
| Virial Ratio | 2.00364538 | |
| Dispersion correction | -0.025480099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.91209 | 46.36822 | -0.54387 |
| y | 21.96590 | -19.13407 | 2.83183 |
| z | 0.43219 | -1.54157 | -1.10938 |
| μ [Debye] | 7.85320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57788051 | Eh |
| Final Single Point Energy | -1588.60336061 | |
| CPCM Dielectric | -0.04233764 | Eh |
| Nuclear Repulsion | 2547.1208496 | Eh |
| Dispersion correction | -0.025480099 | Eh |
Report data
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