GENERAL INFO
| Title: | benthiavalicarb_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399339 |
| 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 | 1.752161 |
| S1 | C18 | 1.728268 |
| F2 | C25 | 1.341609 |
| O3 | C11 | 1.219875 |
| O4 | C20 | 1.444359 |
| O4 | C17 | 1.330683 |
| O5 | C17 | 1.217683 |
| N6 | C17 | 1.347612 |
| N6 | C10 | 1.448273 |
| N6 | H36 | 1.010210 |
| N7 | C12 | 1.444693 |
| N7 | H37 | 1.011585 |
| N7 | C11 | 1.348704 |
| N8 | C19 | 1.375082 |
| N8 | C15 | 1.280237 |
| C9 | C10 | 1.528855 |
| C9 | H28 | 1.095021 |
| C9 | C13 | 1.525257 |
| C9 | C14 | 1.524089 |
| C10 | H27 | 1.092931 |
| C10 | C11 | 1.532237 |
| C12 | C16 | 1.522744 |
| C12 | C15 | 1.502193 |
| C12 | H29 | 1.093102 |
| C13 | H31 | 1.092633 |
| C13 | H30 | 1.090642 |
| C13 | H32 | 1.090743 |
| C14 | H34 | 1.092672 |
| C14 | H35 | 1.089978 |
| C14 | H33 | 1.090982 |
| C16 | H38 | 1.090699 |
| C16 | H39 | 1.088352 |
| C16 | H40 | 1.089731 |
| C18 | C21 | 1.389670 |
| C18 | C19 | 1.404009 |
| C19 | C22 | 1.394055 |
| C20 | C24 | 1.513208 |
| C20 | H41 | 1.092327 |
| C20 | C23 | 1.515787 |
| C21 | C25 | 1.376406 |
| C21 | H42 | 1.082253 |
| C22 | H43 | 1.082001 |
| C22 | C26 | 1.380204 |
| C23 | H45 | 1.091524 |
| C23 | H44 | 1.090704 |
| C23 | H46 | 1.090395 |
| C24 | H47 | 1.090109 |
| C24 | H48 | 1.091443 |
| C24 | H49 | 1.090641 |
| C25 | C26 | 1.391893 |
| C26 | H50 | 1.082114 |
Solvation input
| CPCM Dielectric | -0.03375086Eh |
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 | -1588.57890108 | Eh |
| Nuclear Repulsion | 2527.71513536 | Eh |
| Electronic Energy | -4116.29403644 | Eh |
| One Electron Energy | -7199.06124704 | Eh |
| Two Electron Energy | 3082.76721060 | Eh |
| Potential Energy | -3171.38441034 | Eh |
| Kinetic Energy | 1582.80550926 | Eh |
| Virial Ratio | 2.00364757 | |
| Dispersion correction | -0.024833715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.06341 | 43.01420 | -1.04921 |
| y | 22.92566 | -21.55863 | 1.36702 |
| z | 11.53719 | -11.39559 | 0.14160 |
| μ [Debye] | 4.39492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57890108 | Eh |
| Final Single Point Energy | -1588.6037348 | |
| CPCM Dielectric | -0.03375086 | Eh |
| Nuclear Repulsion | 2527.71513536 | Eh |
| Dispersion correction | -0.024833715 | Eh |
Report data
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