GENERAL INFO
| Title: | benthiavalicarb_CONF358_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399357 |
| 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 | 1.728468 |
| S1 | C15 | 1.750649 |
| F2 | C25 | 1.341725 |
| O3 | C11 | 1.219296 |
| O4 | C17 | 1.333457 |
| O4 | C20 | 1.441841 |
| O5 | C17 | 1.216561 |
| N6 | C17 | 1.346026 |
| N6 | H36 | 1.009562 |
| N6 | C10 | 1.436948 |
| N7 | H37 | 1.011595 |
| N7 | C12 | 1.444542 |
| N7 | C11 | 1.348491 |
| N8 | C15 | 1.280652 |
| N8 | C19 | 1.374774 |
| C9 | C13 | 1.523324 |
| C9 | C10 | 1.545538 |
| C9 | H28 | 1.094948 |
| C9 | C14 | 1.523583 |
| C10 | H27 | 1.092618 |
| C10 | C11 | 1.526104 |
| C12 | C15 | 1.505011 |
| C12 | C16 | 1.522412 |
| C12 | H29 | 1.092520 |
| C13 | H31 | 1.091052 |
| C13 | H32 | 1.091529 |
| C13 | H30 | 1.091096 |
| C14 | H33 | 1.090795 |
| C14 | H35 | 1.090798 |
| C14 | H34 | 1.091857 |
| C16 | H39 | 1.090774 |
| C16 | H40 | 1.088449 |
| C16 | H38 | 1.089592 |
| C18 | C21 | 1.390444 |
| C18 | C19 | 1.403774 |
| C19 | C22 | 1.393950 |
| C20 | H41 | 1.092703 |
| C20 | C24 | 1.513770 |
| C20 | C23 | 1.515861 |
| C21 | C25 | 1.376570 |
| C21 | H42 | 1.082331 |
| C22 | C26 | 1.379841 |
| C22 | H43 | 1.081912 |
| C23 | H46 | 1.090792 |
| C23 | H44 | 1.091592 |
| C23 | H45 | 1.089822 |
| C24 | H49 | 1.090622 |
| C24 | H47 | 1.090245 |
| C24 | H48 | 1.091510 |
| C25 | C26 | 1.392303 |
| C26 | H50 | 1.081944 |
Solvation input
| CPCM Dielectric | -0.03837361Eh |
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 | -1588.57986587 | Eh |
| Nuclear Repulsion | 2498.76258605 | Eh |
| Electronic Energy | -4087.34245192 | Eh |
| One Electron Energy | -7140.95537780 | Eh |
| Two Electron Energy | 3053.61292589 | Eh |
| Potential Energy | -3171.38038559 | Eh |
| Kinetic Energy | 1582.80051972 | Eh |
| Virial Ratio | 2.00365134 | |
| Dispersion correction | -0.024746143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.16530 | 48.19117 | 0.02588 |
| y | 17.42423 | -17.33810 | 0.08613 |
| z | 3.07604 | -2.32095 | 0.75509 |
| μ [Debye] | 1.93285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57986587 | Eh |
| Final Single Point Energy | -1588.60461201 | |
| CPCM Dielectric | -0.03837361 | Eh |
| Nuclear Repulsion | 2498.76258605 | Eh |
| Dispersion correction | -0.024746143 | Eh |
Report data
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