GENERAL INFO
| Title: | benthiavalicarb_CONF704_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399319 |
| 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 | 1.728471 |
| S1 | C15 | 1.753028 |
| F2 | C25 | 1.342046 |
| O3 | C11 | 1.220982 |
| O4 | C20 | 1.442914 |
| O4 | C17 | 1.331758 |
| O5 | C17 | 1.213499 |
| N6 | H36 | 1.010328 |
| N6 | C17 | 1.353727 |
| N6 | C10 | 1.441187 |
| N7 | H37 | 1.010038 |
| N7 | C12 | 1.442217 |
| N7 | C11 | 1.345589 |
| N8 | C19 | 1.374067 |
| N8 | C15 | 1.280241 |
| C9 | C10 | 1.536722 |
| C9 | H28 | 1.092113 |
| C9 | C13 | 1.522982 |
| C9 | C14 | 1.524867 |
| C10 | C11 | 1.529344 |
| C10 | H27 | 1.094136 |
| C12 | C16 | 1.522519 |
| C12 | H29 | 1.092449 |
| C12 | C15 | 1.505294 |
| C13 | H30 | 1.091133 |
| C13 | H31 | 1.091772 |
| C13 | H32 | 1.092102 |
| C14 | H33 | 1.091801 |
| C14 | H35 | 1.093069 |
| C14 | H34 | 1.090835 |
| C16 | H39 | 1.091091 |
| C16 | H38 | 1.089565 |
| C16 | H40 | 1.088340 |
| C18 | C21 | 1.390046 |
| C18 | C19 | 1.404296 |
| C19 | C22 | 1.393902 |
| C20 | C24 | 1.512976 |
| C20 | H41 | 1.092228 |
| C20 | C23 | 1.515562 |
| C21 | C25 | 1.376597 |
| C21 | H42 | 1.082214 |
| C22 | C26 | 1.380066 |
| C22 | H43 | 1.082045 |
| C23 | H46 | 1.091619 |
| C23 | H45 | 1.090631 |
| C23 | H44 | 1.090469 |
| C24 | H48 | 1.091644 |
| C24 | H49 | 1.090888 |
| C24 | H47 | 1.090104 |
| C25 | C26 | 1.392124 |
| C26 | H50 | 1.082090 |
Solvation input
| CPCM Dielectric | -0.03982278Eh |
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 | -1588.58042813 | Eh |
| Nuclear Repulsion | 2564.85865996 | Eh |
| Electronic Energy | -4153.43908809 | Eh |
| One Electron Energy | -7273.13992376 | Eh |
| Two Electron Energy | 3119.70083567 | Eh |
| Potential Energy | -3171.38181554 | Eh |
| Kinetic Energy | 1582.80138741 | Eh |
| Virial Ratio | 2.00365115 | |
| Dispersion correction | -0.024864563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.23827 | 42.91934 | -1.31893 |
| y | 14.58650 | -13.23599 | 1.35051 |
| z | 14.27711 | -11.89399 | 2.38313 |
| μ [Debye] | 7.72755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58042813 | Eh |
| Final Single Point Energy | -1588.60529269 | |
| CPCM Dielectric | -0.03982278 | Eh |
| Nuclear Repulsion | 2564.85865996 | Eh |
| Dispersion correction | -0.024864563 | Eh |
Report data
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