GENERAL INFO
| Title: | benthiavalicarb_CONF767_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399304 |
| 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 | 1.728814 |
| S1 | C15 | 1.749605 |
| F2 | C25 | 1.341672 |
| O3 | C11 | 1.221494 |
| O4 | C17 | 1.330687 |
| O4 | C20 | 1.442969 |
| O5 | C17 | 1.214224 |
| N6 | H36 | 1.009661 |
| N6 | C17 | 1.351790 |
| N6 | C10 | 1.440158 |
| N7 | C12 | 1.443171 |
| N7 | C11 | 1.345044 |
| N7 | H37 | 1.010508 |
| N8 | C15 | 1.281148 |
| N8 | C19 | 1.374314 |
| C9 | C14 | 1.525332 |
| C9 | C10 | 1.540733 |
| C9 | H28 | 1.092751 |
| C9 | C13 | 1.523881 |
| C10 | H27 | 1.093335 |
| C10 | C11 | 1.528015 |
| C12 | C16 | 1.522302 |
| C12 | C15 | 1.504802 |
| C12 | H29 | 1.092876 |
| C13 | H31 | 1.091720 |
| C13 | H32 | 1.091796 |
| C13 | H30 | 1.091048 |
| C14 | H35 | 1.091308 |
| C14 | H34 | 1.093019 |
| C14 | H33 | 1.091217 |
| C16 | H38 | 1.088205 |
| C16 | H40 | 1.090872 |
| C16 | H39 | 1.089687 |
| C18 | C21 | 1.390778 |
| C18 | C19 | 1.404066 |
| C19 | C22 | 1.393995 |
| C20 | C23 | 1.513491 |
| C20 | H41 | 1.092428 |
| C20 | C24 | 1.515111 |
| C21 | C25 | 1.376648 |
| C21 | H42 | 1.082431 |
| C22 | C26 | 1.379598 |
| C22 | H43 | 1.081998 |
| C23 | H44 | 1.090824 |
| C23 | H45 | 1.090121 |
| C23 | H46 | 1.091578 |
| C24 | H48 | 1.090649 |
| C24 | H49 | 1.091548 |
| C24 | H47 | 1.090502 |
| C25 | C26 | 1.392233 |
| C26 | H50 | 1.082103 |
Solvation input
| CPCM Dielectric | -0.04198051Eh |
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 | -1588.58029816 | Eh |
| Nuclear Repulsion | 2587.66096139 | Eh |
| Electronic Energy | -4176.24125955 | Eh |
| One Electron Energy | -7319.04847620 | Eh |
| Two Electron Energy | 3142.80721665 | Eh |
| Potential Energy | -3171.37628424 | Eh |
| Kinetic Energy | 1582.79598608 | Eh |
| Virial Ratio | 2.00365449 | |
| Dispersion correction | -0.025377327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.24532 | 42.62724 | -1.61807 |
| y | 12.91624 | -11.64171 | 1.27453 |
| z | 13.98355 | -11.31068 | 2.67288 |
| μ [Debye] | 8.57716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58029816 | Eh |
| Final Single Point Energy | -1588.60567549 | |
| CPCM Dielectric | -0.04198051 | Eh |
| Nuclear Repulsion | 2587.66096139 | Eh |
| Dispersion correction | -0.025377327 | Eh |
Report data
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