GENERAL INFO
| Title: | benthiavalicarb_CONF316_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399363 |
| 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 | 1.729095 |
| S1 | C15 | 1.750958 |
| F2 | C25 | 1.340919 |
| O3 | C11 | 1.221976 |
| O4 | C17 | 1.333679 |
| O4 | C20 | 1.441638 |
| O5 | C17 | 1.216507 |
| N6 | H36 | 1.009352 |
| N6 | C10 | 1.437687 |
| N6 | C17 | 1.346252 |
| N7 | H37 | 1.010081 |
| N7 | C12 | 1.439931 |
| N7 | C11 | 1.341919 |
| N8 | C19 | 1.375186 |
| N8 | C15 | 1.281096 |
| C9 | C14 | 1.524088 |
| C9 | C10 | 1.546111 |
| C9 | C13 | 1.523414 |
| C9 | H28 | 1.095199 |
| C10 | H27 | 1.092210 |
| C10 | C11 | 1.525155 |
| C12 | C16 | 1.527937 |
| C12 | C15 | 1.505007 |
| C12 | H29 | 1.091473 |
| C13 | H30 | 1.091669 |
| C13 | H32 | 1.091216 |
| C13 | H31 | 1.091187 |
| C14 | H35 | 1.091052 |
| C14 | H34 | 1.090992 |
| C14 | H33 | 1.092174 |
| C16 | H38 | 1.090098 |
| C16 | H40 | 1.090674 |
| C16 | H39 | 1.089534 |
| C18 | C19 | 1.402903 |
| C18 | C21 | 1.389316 |
| C19 | C22 | 1.393412 |
| C20 | C24 | 1.515748 |
| C20 | H41 | 1.092442 |
| C20 | C23 | 1.513802 |
| C21 | H42 | 1.082281 |
| C21 | C25 | 1.376930 |
| C22 | C26 | 1.380008 |
| C22 | H43 | 1.081996 |
| C23 | H46 | 1.090774 |
| C23 | H45 | 1.091589 |
| C23 | H44 | 1.090173 |
| C24 | H48 | 1.090070 |
| C24 | H49 | 1.090750 |
| C24 | H47 | 1.091736 |
| C25 | C26 | 1.391733 |
| C26 | H50 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03583653Eh |
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 | -1588.57919424 | Eh |
| Nuclear Repulsion | 2474.87100517 | Eh |
| Electronic Energy | -4063.45019940 | Eh |
| One Electron Energy | -7093.52968114 | Eh |
| Two Electron Energy | 3030.07948173 | Eh |
| Potential Energy | -3171.37923674 | Eh |
| Kinetic Energy | 1582.80004250 | Eh |
| Virial Ratio | 2.00365122 | |
| Dispersion correction | -0.024150867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.70656 | 47.30244 | 0.59587 |
| y | 29.74920 | -30.11026 | -0.36106 |
| z | 8.23704 | -7.96780 | 0.26924 |
| μ [Debye] | 1.89857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57919424 | Eh |
| Final Single Point Energy | -1588.60334511 | |
| CPCM Dielectric | -0.03583653 | Eh |
| Nuclear Repulsion | 2474.87100517 | Eh |
| Dispersion correction | -0.024150867 | Eh |
Report data
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