GENERAL INFO
| Title: | benthiavalicarb_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399341 |
| 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 | 1.751779 |
| S1 | C18 | 1.728514 |
| F2 | C25 | 1.341767 |
| O3 | C11 | 1.219733 |
| O4 | C20 | 1.444562 |
| O4 | C17 | 1.330291 |
| O5 | C17 | 1.217918 |
| N6 | C17 | 1.347461 |
| N6 | C10 | 1.448756 |
| N6 | H36 | 1.010194 |
| N7 | C12 | 1.444555 |
| N7 | H37 | 1.011809 |
| N7 | C11 | 1.348916 |
| N8 | C19 | 1.375022 |
| N8 | C15 | 1.280345 |
| C9 | C10 | 1.529013 |
| C9 | H28 | 1.095024 |
| C9 | C13 | 1.525391 |
| C9 | C14 | 1.524311 |
| C10 | H27 | 1.093023 |
| C10 | C11 | 1.532942 |
| C12 | C16 | 1.522929 |
| C12 | C15 | 1.502390 |
| C12 | H29 | 1.093004 |
| C13 | H31 | 1.092620 |
| C13 | H30 | 1.090376 |
| C13 | H32 | 1.090751 |
| C14 | H33 | 1.089913 |
| C14 | H34 | 1.090968 |
| C14 | H35 | 1.092639 |
| C16 | H38 | 1.090690 |
| C16 | H39 | 1.088371 |
| C16 | H40 | 1.089702 |
| C18 | C21 | 1.389907 |
| C18 | C19 | 1.403946 |
| C19 | C22 | 1.394103 |
| C20 | C23 | 1.515769 |
| C20 | C24 | 1.513169 |
| C20 | H41 | 1.092286 |
| C21 | C25 | 1.376338 |
| C21 | H42 | 1.082242 |
| C22 | H43 | 1.081987 |
| C22 | C26 | 1.380139 |
| C23 | H44 | 1.090685 |
| C23 | H45 | 1.091467 |
| C23 | H46 | 1.090596 |
| C24 | H47 | 1.090137 |
| C24 | H48 | 1.091400 |
| C24 | H49 | 1.090626 |
| C25 | C26 | 1.392029 |
| C26 | H50 | 1.082113 |
Solvation input
| CPCM Dielectric | -0.03355531Eh |
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 | -1588.57889934 | Eh |
| Nuclear Repulsion | 2528.74319433 | Eh |
| Electronic Energy | -4117.32209367 | Eh |
| One Electron Energy | -7201.11454093 | Eh |
| Two Electron Energy | 3083.79244727 | Eh |
| Potential Energy | -3171.38117645 | Eh |
| Kinetic Energy | 1582.80227711 | Eh |
| Virial Ratio | 2.00364962 | |
| Dispersion correction | -0.024820012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.06467 | 42.99510 | -1.06958 |
| y | 22.60752 | -21.21121 | 1.39631 |
| z | 11.63021 | -11.43673 | 0.19348 |
| μ [Debye] | 4.49769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57889934 | Eh |
| Final Single Point Energy | -1588.60371935 | |
| CPCM Dielectric | -0.03355531 | Eh |
| Nuclear Repulsion | 2528.74319433 | Eh |
| Dispersion correction | -0.024820012 | Eh |
Report data
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