GENERAL INFO
| Title: | benthiavalicarb_CONF878_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399298 |
| 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 | 1.728031 |
| S1 | C15 | 1.748008 |
| F2 | C25 | 1.341935 |
| O3 | C11 | 1.220994 |
| O4 | C17 | 1.331015 |
| O4 | C20 | 1.443712 |
| O5 | C17 | 1.214004 |
| N6 | H36 | 1.009488 |
| N6 | C10 | 1.443390 |
| N6 | C17 | 1.351153 |
| N7 | C11 | 1.346710 |
| N7 | H37 | 1.010042 |
| N7 | C12 | 1.443882 |
| N8 | C19 | 1.373980 |
| N8 | C15 | 1.281667 |
| C9 | H28 | 1.095415 |
| C9 | C10 | 1.544176 |
| C9 | C14 | 1.523507 |
| C9 | C13 | 1.525450 |
| C10 | H27 | 1.093458 |
| C10 | C11 | 1.526772 |
| C12 | C16 | 1.523301 |
| C12 | H29 | 1.093048 |
| C12 | C15 | 1.505366 |
| C13 | H31 | 1.091824 |
| C13 | H30 | 1.090782 |
| C13 | H32 | 1.091842 |
| C14 | H34 | 1.089902 |
| C14 | H35 | 1.090885 |
| C14 | H33 | 1.090721 |
| C16 | H38 | 1.091089 |
| C16 | H39 | 1.088080 |
| C16 | H40 | 1.089808 |
| C18 | C21 | 1.390106 |
| C18 | C19 | 1.404161 |
| C19 | C22 | 1.394286 |
| C20 | C23 | 1.513261 |
| C20 | H41 | 1.092207 |
| C20 | C24 | 1.515333 |
| C21 | C25 | 1.375952 |
| C21 | H42 | 1.082281 |
| C22 | C26 | 1.380114 |
| C22 | H43 | 1.082118 |
| C23 | H45 | 1.090777 |
| C23 | H46 | 1.090081 |
| C23 | H44 | 1.091493 |
| C24 | H47 | 1.090575 |
| C24 | H49 | 1.091497 |
| C24 | H48 | 1.090564 |
| C25 | C26 | 1.392339 |
| C26 | H50 | 1.082146 |
Solvation input
| CPCM Dielectric | -0.04363075Eh |
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 | -1588.57840611 | Eh |
| Nuclear Repulsion | 2598.86680566 | Eh |
| Electronic Energy | -4187.44521178 | Eh |
| One Electron Energy | -7341.98083350 | Eh |
| Two Electron Energy | 3154.53562173 | Eh |
| Potential Energy | -3171.38086219 | Eh |
| Kinetic Energy | 1582.80245608 | Eh |
| Virial Ratio | 2.00364919 | |
| Dispersion correction | -0.025706074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.18340 | 41.04710 | -2.13630 |
| y | 8.49297 | -7.42364 | 1.06933 |
| z | 12.43090 | -9.54169 | 2.88921 |
| μ [Debye] | 9.52912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57840611 | Eh |
| Final Single Point Energy | -1588.60411219 | |
| CPCM Dielectric | -0.04363075 | Eh |
| Nuclear Repulsion | 2598.86680566 | Eh |
| Dispersion correction | -0.025706074 | Eh |
Report data
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