GENERAL INFO
| Title: | benthiavalicarb_CONF551_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399344 |
| 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 | 1.729271 |
| S1 | C15 | 1.752280 |
| F2 | C25 | 1.341454 |
| O3 | C11 | 1.222628 |
| O4 | C20 | 1.444392 |
| O4 | C17 | 1.330738 |
| O5 | C17 | 1.214699 |
| N6 | H36 | 1.009279 |
| N6 | C17 | 1.350887 |
| N6 | C10 | 1.441768 |
| N7 | H37 | 1.009363 |
| N7 | C11 | 1.341388 |
| N7 | C12 | 1.438553 |
| N8 | C15 | 1.280469 |
| N8 | C19 | 1.374993 |
| C9 | C14 | 1.525740 |
| C9 | C10 | 1.539784 |
| C9 | H28 | 1.093212 |
| C9 | C13 | 1.524191 |
| C10 | C11 | 1.527085 |
| C10 | H27 | 1.093611 |
| C12 | C16 | 1.525491 |
| C12 | C15 | 1.507681 |
| C12 | H29 | 1.092326 |
| C13 | H31 | 1.090876 |
| C13 | H32 | 1.091451 |
| C13 | H30 | 1.091944 |
| C14 | H35 | 1.092812 |
| C14 | H33 | 1.090552 |
| C14 | H34 | 1.090880 |
| C16 | H38 | 1.090955 |
| C16 | H39 | 1.089316 |
| C16 | H40 | 1.089852 |
| C18 | C21 | 1.389619 |
| C18 | C19 | 1.403307 |
| C19 | C22 | 1.393632 |
| C20 | H41 | 1.092697 |
| C20 | C23 | 1.516083 |
| C20 | C24 | 1.513533 |
| C21 | C25 | 1.376812 |
| C21 | H42 | 1.082158 |
| C22 | C26 | 1.379956 |
| C22 | H43 | 1.082053 |
| C23 | H46 | 1.090797 |
| C23 | H45 | 1.089829 |
| C23 | H44 | 1.091632 |
| C24 | H47 | 1.091589 |
| C24 | H48 | 1.090745 |
| C24 | H49 | 1.090108 |
| C25 | C26 | 1.391741 |
| C26 | H50 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.04650219Eh |
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 | -1588.57885661 | Eh |
| Nuclear Repulsion | 2612.09452391 | Eh |
| Electronic Energy | -4200.67338052 | Eh |
| One Electron Energy | -7369.13372455 | Eh |
| Two Electron Energy | 3168.46034403 | Eh |
| Potential Energy | -3171.37649287 | Eh |
| Kinetic Energy | 1582.79763626 | Eh |
| Virial Ratio | 2.00365253 | |
| Dispersion correction | -0.026646901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.43137 | 41.83898 | -1.59238 |
| y | 16.76113 | -16.25739 | 0.50374 |
| z | 14.12677 | -11.22811 | 2.89866 |
| μ [Debye] | 8.50332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57885661 | Eh |
| Final Single Point Energy | -1588.60550351 | |
| CPCM Dielectric | -0.04650219 | Eh |
| Nuclear Repulsion | 2612.09452391 | Eh |
| Dispersion correction | -0.026646901 | Eh |
Report data
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