GENERAL INFO
| Title: | benthiavalicarb_CONF605_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399336 |
| 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 | 1.728387 |
| S1 | C15 | 1.751037 |
| F2 | C25 | 1.341425 |
| O3 | C11 | 1.221202 |
| O4 | C17 | 1.334337 |
| O4 | C20 | 1.442263 |
| O5 | C17 | 1.217000 |
| N6 | C17 | 1.344271 |
| N6 | C10 | 1.441993 |
| N6 | H36 | 1.009267 |
| N7 | H37 | 1.010779 |
| N7 | C11 | 1.347241 |
| N7 | C12 | 1.448095 |
| N8 | C19 | 1.374910 |
| N8 | C15 | 1.280637 |
| C9 | H28 | 1.094394 |
| C9 | C13 | 1.522959 |
| C9 | C10 | 1.547726 |
| C9 | C14 | 1.522646 |
| C10 | C11 | 1.526584 |
| C10 | H27 | 1.093341 |
| C12 | C16 | 1.521884 |
| C12 | H29 | 1.093196 |
| C12 | C15 | 1.503778 |
| C13 | H32 | 1.091327 |
| C13 | H31 | 1.091028 |
| C13 | H30 | 1.092362 |
| C14 | H35 | 1.090950 |
| C14 | H34 | 1.092148 |
| C14 | H33 | 1.090914 |
| C16 | H40 | 1.087992 |
| C16 | H39 | 1.090720 |
| C16 | H38 | 1.089341 |
| C18 | C21 | 1.390102 |
| C18 | C19 | 1.403673 |
| C19 | C22 | 1.393820 |
| C20 | H41 | 1.092528 |
| C20 | C24 | 1.513291 |
| C20 | C23 | 1.516159 |
| C21 | C25 | 1.376651 |
| C21 | H42 | 1.082329 |
| C22 | C26 | 1.379890 |
| C22 | H43 | 1.081971 |
| C23 | H45 | 1.090754 |
| C23 | H44 | 1.090317 |
| C23 | H46 | 1.091533 |
| C24 | H48 | 1.090698 |
| C24 | H49 | 1.090101 |
| C24 | H47 | 1.091510 |
| C25 | C26 | 1.392085 |
| C26 | H50 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.03691198Eh |
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 | -1588.57804951 | Eh |
| Nuclear Repulsion | 2493.98333637 | Eh |
| Electronic Energy | -4082.56138588 | Eh |
| One Electron Energy | -7131.38626561 | Eh |
| Two Electron Energy | 3048.82487974 | Eh |
| Potential Energy | -3171.36750803 | Eh |
| Kinetic Energy | 1582.78945852 | Eh |
| Virial Ratio | 2.00365721 | |
| Dispersion correction | -0.024785481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.27634 | 47.14674 | -0.12960 |
| y | 17.35434 | -17.40749 | -0.05314 |
| z | 5.86641 | -5.13062 | 0.73580 |
| μ [Debye] | 1.90383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57804951 | Eh |
| Final Single Point Energy | -1588.60283499 | |
| CPCM Dielectric | -0.03691198 | Eh |
| Nuclear Repulsion | 2493.98333637 | Eh |
| Dispersion correction | -0.024785481 | Eh |
Report data
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