GENERAL INFO
| Title: | benthiavalicarb_CONF891_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399297 |
| 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 | 1.728656 |
| S1 | C15 | 1.748303 |
| F2 | C25 | 1.340865 |
| O3 | C11 | 1.222148 |
| O4 | C17 | 1.330987 |
| O4 | C20 | 1.443246 |
| O5 | C17 | 1.215539 |
| N6 | C10 | 1.444205 |
| N6 | C17 | 1.348159 |
| N6 | H36 | 1.009494 |
| N7 | C11 | 1.342008 |
| N7 | H37 | 1.009801 |
| N7 | C12 | 1.441602 |
| N8 | C19 | 1.375200 |
| N8 | C15 | 1.281512 |
| C9 | C10 | 1.540385 |
| C9 | C13 | 1.523698 |
| C9 | H28 | 1.096735 |
| C9 | C14 | 1.526041 |
| C10 | H27 | 1.094412 |
| C10 | C11 | 1.530123 |
| C12 | H29 | 1.091671 |
| C12 | C15 | 1.503132 |
| C12 | C16 | 1.528308 |
| C13 | H31 | 1.090850 |
| C13 | H30 | 1.091817 |
| C13 | H32 | 1.090219 |
| C14 | H34 | 1.090411 |
| C14 | H33 | 1.092189 |
| C14 | H35 | 1.090768 |
| C16 | H40 | 1.090246 |
| C16 | H39 | 1.090376 |
| C16 | H38 | 1.089961 |
| C18 | C21 | 1.389153 |
| C18 | C19 | 1.403086 |
| C19 | C22 | 1.393631 |
| C20 | H41 | 1.091253 |
| C20 | C23 | 1.512317 |
| C20 | C24 | 1.514473 |
| C21 | H42 | 1.082091 |
| C21 | C25 | 1.376589 |
| C22 | C26 | 1.380097 |
| C22 | H43 | 1.081800 |
| C23 | H44 | 1.090357 |
| C23 | H45 | 1.090029 |
| C23 | H46 | 1.090933 |
| C24 | H47 | 1.090709 |
| C24 | H49 | 1.091124 |
| C24 | H48 | 1.090521 |
| C25 | C26 | 1.392008 |
| C26 | H50 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.04274586Eh |
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 | -1588.57775949 | Eh |
| Nuclear Repulsion | 2607.34981042 | Eh |
| Electronic Energy | -4195.92756990 | Eh |
| One Electron Energy | -7358.65259683 | Eh |
| Two Electron Energy | 3162.72502693 | Eh |
| Potential Energy | -3171.37995240 | Eh |
| Kinetic Energy | 1582.80219292 | Eh |
| Virial Ratio | 2.00364895 | |
| Dispersion correction | -0.026195256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.67081 | 40.25374 | 0.58293 |
| y | 10.63715 | -10.53736 | 0.09980 |
| z | 13.34549 | -10.55101 | 2.79448 |
| μ [Debye] | 7.26034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57775949 | Eh |
| Final Single Point Energy | -1588.60395474 | |
| CPCM Dielectric | -0.04274586 | Eh |
| Nuclear Repulsion | 2607.34981042 | Eh |
| Dispersion correction | -0.026195256 | Eh |
Report data
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