GENERAL INFO
| Title: | benthiavalicarb_CONF949_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399292 |
| 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 | 1.728951 |
| S1 | C15 | 1.754067 |
| F2 | C25 | 1.341864 |
| O3 | C11 | 1.220470 |
| O4 | C20 | 1.442303 |
| O4 | C17 | 1.333420 |
| O5 | C17 | 1.216378 |
| N6 | C17 | 1.347293 |
| N6 | H36 | 1.010598 |
| N6 | C10 | 1.437660 |
| N7 | C11 | 1.344840 |
| N7 | C12 | 1.449786 |
| N7 | H37 | 1.008550 |
| N8 | C15 | 1.279173 |
| N8 | C19 | 1.376127 |
| C9 | C14 | 1.523961 |
| C9 | C10 | 1.544552 |
| C9 | H28 | 1.095019 |
| C9 | C13 | 1.523013 |
| C10 | C11 | 1.524484 |
| C10 | H27 | 1.092036 |
| C12 | C16 | 1.522324 |
| C12 | C15 | 1.502879 |
| C12 | H29 | 1.093864 |
| C13 | H32 | 1.091631 |
| C13 | H31 | 1.091298 |
| C13 | H30 | 1.091652 |
| C14 | H33 | 1.092834 |
| C14 | H35 | 1.091825 |
| C14 | H34 | 1.092133 |
| C16 | H38 | 1.088592 |
| C16 | H39 | 1.089381 |
| C16 | H40 | 1.089786 |
| C18 | C21 | 1.389874 |
| C18 | C19 | 1.403494 |
| C19 | C22 | 1.393117 |
| C20 | H41 | 1.092639 |
| C20 | C24 | 1.513858 |
| C20 | C23 | 1.516579 |
| C21 | H42 | 1.082487 |
| C21 | C25 | 1.377356 |
| C22 | C26 | 1.380601 |
| C22 | H43 | 1.082052 |
| C23 | H44 | 1.091772 |
| C23 | H46 | 1.090772 |
| C23 | H45 | 1.090156 |
| C24 | H47 | 1.090319 |
| C24 | H49 | 1.090827 |
| C24 | H48 | 1.091743 |
| C25 | C26 | 1.391630 |
| C26 | H50 | 1.082142 |
Solvation input
| CPCM Dielectric | -0.04201601Eh |
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 | -1588.57804792 | Eh |
| Nuclear Repulsion | 2557.49064875 | Eh |
| Electronic Energy | -4146.06869667 | Eh |
| One Electron Energy | -7259.68290876 | Eh |
| Two Electron Energy | 3113.61421209 | Eh |
| Potential Energy | -3171.37276642 | Eh |
| Kinetic Energy | 1582.79471849 | Eh |
| Virial Ratio | 2.00365387 | |
| Dispersion correction | -0.024881480 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.50988 | 42.21111 | -1.29877 |
| y | 10.77537 | -11.85227 | -1.07691 |
| z | 8.43671 | -9.11343 | -0.67672 |
| μ [Debye] | 4.62053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57804792 | Eh |
| Final Single Point Energy | -1588.6029294 | |
| CPCM Dielectric | -0.04201601 | Eh |
| Nuclear Repulsion | 2557.49064875 | Eh |
| Dispersion correction | -0.024881480 | Eh |
Report data
This HTML file
