GENERAL INFO
| Title: | benthiavalicarb_CONF600_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399337 |
| 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 | 1.729721 |
| S1 | C15 | 1.749530 |
| F2 | C25 | 1.340281 |
| O3 | C11 | 1.223950 |
| O4 | C17 | 1.332453 |
| O4 | C20 | 1.442060 |
| O5 | C17 | 1.213815 |
| N6 | H36 | 1.009934 |
| N6 | C17 | 1.351840 |
| N6 | C10 | 1.439739 |
| N7 | H37 | 1.009045 |
| N7 | C11 | 1.337931 |
| N7 | C12 | 1.440472 |
| N8 | C19 | 1.374382 |
| N8 | C15 | 1.281315 |
| C9 | C10 | 1.536665 |
| C9 | H28 | 1.092265 |
| C9 | C14 | 1.524874 |
| C9 | C13 | 1.523242 |
| C10 | H27 | 1.093723 |
| C10 | C11 | 1.532082 |
| C12 | C16 | 1.528582 |
| C12 | C15 | 1.502934 |
| C12 | H29 | 1.092402 |
| C13 | H30 | 1.091030 |
| C13 | H31 | 1.091802 |
| C13 | H32 | 1.091796 |
| C14 | H34 | 1.092814 |
| C14 | H33 | 1.090876 |
| C14 | H35 | 1.091787 |
| C16 | H38 | 1.090369 |
| C16 | H39 | 1.090421 |
| C16 | H40 | 1.089697 |
| C18 | C19 | 1.402903 |
| C18 | C21 | 1.388971 |
| C19 | C22 | 1.393503 |
| C20 | C23 | 1.513365 |
| C20 | H41 | 1.092353 |
| C20 | C24 | 1.515206 |
| C21 | C25 | 1.376937 |
| C21 | H42 | 1.082176 |
| C22 | H43 | 1.082078 |
| C22 | C26 | 1.379739 |
| C23 | H46 | 1.090035 |
| C23 | H45 | 1.091018 |
| C23 | H44 | 1.091529 |
| C24 | H47 | 1.090673 |
| C24 | H48 | 1.091662 |
| C24 | H49 | 1.090344 |
| C25 | C26 | 1.391968 |
| C26 | H50 | 1.082074 |
Solvation input
| CPCM Dielectric | -0.03803577Eh |
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 | -1588.57958488 | Eh |
| Nuclear Repulsion | 2563.91139120 | Eh |
| Electronic Energy | -4152.49097608 | Eh |
| One Electron Energy | -7271.31038687 | Eh |
| Two Electron Energy | 3118.81941078 | Eh |
| Potential Energy | -3171.38543662 | Eh |
| Kinetic Energy | 1582.80585174 | Eh |
| Virial Ratio | 2.00364778 | |
| Dispersion correction | -0.025061215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.33689 | 44.67585 | 0.33896 |
| y | 18.62717 | -17.98326 | 0.64392 |
| z | 12.29217 | -9.95147 | 2.34070 |
| μ [Debye] | 6.23047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57958488 | Eh |
| Final Single Point Energy | -1588.6046461 | |
| CPCM Dielectric | -0.03803577 | Eh |
| Nuclear Repulsion | 2563.9113912 | Eh |
| Dispersion correction | -0.025061215 | Eh |
Report data
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