GENERAL INFO
| Title: | benthiavalicarb_CONF208_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399374 |
| 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 | C15 | 1.747295 |
| S1 | C18 | 1.727157 |
| F2 | C25 | 1.342020 |
| O3 | C11 | 1.222156 |
| O4 | C17 | 1.330674 |
| O4 | C20 | 1.444936 |
| O5 | C17 | 1.215482 |
| N6 | H36 | 1.009315 |
| N6 | C10 | 1.445174 |
| N6 | C17 | 1.350516 |
| N7 | C12 | 1.449027 |
| N7 | H37 | 1.010221 |
| N7 | C11 | 1.343709 |
| N8 | C19 | 1.373146 |
| N8 | C15 | 1.283263 |
| C9 | C10 | 1.541887 |
| C9 | H28 | 1.095920 |
| C9 | C14 | 1.523255 |
| C9 | C13 | 1.524784 |
| C10 | H27 | 1.094970 |
| C10 | C11 | 1.527229 |
| C12 | C15 | 1.508936 |
| C12 | C16 | 1.518453 |
| C12 | H29 | 1.090766 |
| C13 | H32 | 1.090829 |
| C13 | H30 | 1.090721 |
| C13 | H31 | 1.091161 |
| C14 | H34 | 1.090732 |
| C14 | H35 | 1.090684 |
| C14 | H33 | 1.090960 |
| C16 | H38 | 1.089657 |
| C16 | H39 | 1.089588 |
| C16 | H40 | 1.088944 |
| C18 | C19 | 1.404113 |
| C18 | C21 | 1.390564 |
| C19 | C22 | 1.394711 |
| C20 | C24 | 1.512585 |
| C20 | H41 | 1.091511 |
| C20 | C23 | 1.515758 |
| C21 | C25 | 1.376060 |
| C21 | H42 | 1.082250 |
| C22 | H43 | 1.081984 |
| C22 | C26 | 1.379461 |
| C23 | H46 | 1.091698 |
| C23 | H45 | 1.090612 |
| C23 | H44 | 1.091250 |
| C24 | H48 | 1.090063 |
| C24 | H47 | 1.090561 |
| C24 | H49 | 1.091419 |
| C25 | C26 | 1.392754 |
| C26 | H50 | 1.082074 |
Solvation input
| CPCM Dielectric | -0.04177927Eh |
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 | -1588.57668712 | Eh |
| Nuclear Repulsion | 2680.52658655 | Eh |
| Electronic Energy | -4269.10327366 | Eh |
| One Electron Energy | -7506.34124996 | Eh |
| Two Electron Energy | 3237.23797630 | Eh |
| Potential Energy | -3171.37748966 | Eh |
| Kinetic Energy | 1582.80080254 | Eh |
| Virial Ratio | 2.00364915 | |
| Dispersion correction | -0.028271056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.80217 | 35.11112 | -1.69106 |
| y | 10.13476 | -9.10733 | 1.02742 |
| z | 17.97374 | -15.51754 | 2.45620 |
| μ [Debye] | 8.01703 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57668712 | Eh |
| Final Single Point Energy | -1588.60495818 | |
| CPCM Dielectric | -0.04177927 | Eh |
| Nuclear Repulsion | 2680.52658655 | Eh |
| Dispersion correction | -0.028271056 | Eh |
Report data
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