GENERAL INFO
| Title: | benthiavalicarb_CONF652_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399327 |
| 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 | 1.728748 |
| S1 | C15 | 1.752056 |
| F2 | C25 | 1.341145 |
| O3 | C11 | 1.222643 |
| O4 | C20 | 1.443151 |
| O4 | C17 | 1.330835 |
| O5 | C17 | 1.213761 |
| N6 | C17 | 1.354421 |
| N6 | H36 | 1.010352 |
| N6 | C10 | 1.442069 |
| N7 | C12 | 1.439151 |
| N7 | H37 | 1.010393 |
| N7 | C11 | 1.341046 |
| N8 | C19 | 1.375417 |
| N8 | C15 | 1.280570 |
| C9 | C10 | 1.537406 |
| C9 | H28 | 1.092105 |
| C9 | C14 | 1.524448 |
| C9 | C13 | 1.523695 |
| C10 | C11 | 1.528946 |
| C10 | H27 | 1.094481 |
| C12 | C16 | 1.526739 |
| C12 | C15 | 1.506882 |
| C12 | H29 | 1.091273 |
| C13 | H32 | 1.091470 |
| C13 | H30 | 1.092219 |
| C13 | H31 | 1.091210 |
| C14 | H33 | 1.091558 |
| C14 | H35 | 1.092560 |
| C14 | H34 | 1.091029 |
| C16 | H38 | 1.089501 |
| C16 | H39 | 1.090762 |
| C16 | H40 | 1.089780 |
| C18 | C21 | 1.389304 |
| C18 | C19 | 1.403182 |
| C19 | C22 | 1.393892 |
| C20 | C23 | 1.513619 |
| C20 | C24 | 1.515475 |
| C20 | H41 | 1.092609 |
| C21 | H42 | 1.081949 |
| C21 | C25 | 1.376765 |
| C22 | C26 | 1.380205 |
| C22 | H43 | 1.081923 |
| C23 | H44 | 1.091396 |
| C23 | H45 | 1.090579 |
| C23 | H46 | 1.090114 |
| C24 | H49 | 1.090623 |
| C24 | H48 | 1.089850 |
| C24 | H47 | 1.091563 |
| C25 | C26 | 1.392015 |
| C26 | H50 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.03876309Eh |
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 | -1588.57900001 | Eh |
| Nuclear Repulsion | 2528.14118211 | Eh |
| Electronic Energy | -4116.72018213 | Eh |
| One Electron Energy | -7200.15722035 | Eh |
| Two Electron Energy | 3083.43703822 | Eh |
| Potential Energy | -3171.37752413 | Eh |
| Kinetic Energy | 1582.79852412 | Eh |
| Virial Ratio | 2.00365206 | |
| Dispersion correction | -0.024323421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.35567 | 48.78929 | -0.56637 |
| y | 24.26419 | -23.58235 | 0.68184 |
| z | 10.84049 | -8.30926 | 2.53122 |
| μ [Debye] | 6.81694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57900001 | Eh |
| Final Single Point Energy | -1588.60332343 | |
| CPCM Dielectric | -0.03876309 | Eh |
| Nuclear Repulsion | 2528.14118211 | Eh |
| Dispersion correction | -0.024323421 | Eh |
Report data
This HTML file
