GENERAL INFO
| Title: | Fluvalinate-tau_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412229 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736977 |
| F2 | C25 | 1.342390 |
| F3 | C25 | 1.337349 |
| F4 | C25 | 1.343010 |
| O5 | C16 | 1.420740 |
| O5 | C14 | 1.331575 |
| O6 | C14 | 1.201992 |
| O7 | C30 | 1.366999 |
| O7 | C26 | 1.362621 |
| N8 | C15 | 1.360231 |
| N8 | H44 | 1.008086 |
| N8 | C11 | 1.437637 |
| N9 | C27 | 1.148719 |
| C10 | H36 | 1.094573 |
| C10 | C12 | 1.522285 |
| C10 | C11 | 1.547219 |
| C10 | C13 | 1.526545 |
| C11 | H37 | 1.095099 |
| C11 | C14 | 1.523496 |
| C12 | H38 | 1.089814 |
| C12 | H39 | 1.090888 |
| C12 | H40 | 1.090717 |
| C13 | H41 | 1.091736 |
| C13 | H42 | 1.092531 |
| C13 | H43 | 1.090453 |
| C15 | C18 | 1.404031 |
| C15 | C17 | 1.405266 |
| C16 | H45 | 1.094201 |
| C16 | C27 | 1.470210 |
| C16 | C19 | 1.508378 |
| C17 | C21 | 1.379166 |
| C18 | H46 | 1.082158 |
| C18 | C22 | 1.379764 |
| C19 | C24 | 1.385324 |
| C19 | C23 | 1.390551 |
| C20 | C22 | 1.391405 |
| C20 | C25 | 1.490103 |
| C20 | C21 | 1.386795 |
| C21 | H47 | 1.081457 |
| C22 | H48 | 1.082827 |
| C23 | C26 | 1.383567 |
| C23 | H49 | 1.084037 |
| C24 | C28 | 1.389798 |
| C24 | H50 | 1.082523 |
| C26 | C29 | 1.392023 |
| C28 | H51 | 1.081920 |
| C28 | C29 | 1.384836 |
| C29 | H52 | 1.082763 |
| C30 | C32 | 1.387686 |
| C30 | C31 | 1.389214 |
| C31 | H53 | 1.082963 |
| C31 | C33 | 1.387830 |
| C32 | C34 | 1.386826 |
| C32 | H54 | 1.082785 |
| C33 | C35 | 1.388206 |
| C33 | H55 | 1.082378 |
| C34 | C35 | 1.388206 |
| C34 | H56 | 1.082358 |
| C35 | H57 | 1.081922 |
Solvation input
| CPCM Dielectric | -0.03979386Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13131856 | Eh |
| Nuclear Repulsion | 4073.77723354 | Eh |
| Electronic Energy | -6172.90855210 | Eh |
| One Electron Energy | -10982.79938240 | Eh |
| Two Electron Energy | 4809.89083030 | Eh |
| Potential Energy | -4190.92409142 | Eh |
| Kinetic Energy | 2091.79277287 | Eh |
| Virial Ratio | 2.00350826 | |
| Dispersion correction | -0.037120647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.50044 | -31.86907 | 1.63137 |
| y | -10.49136 | 10.29197 | -0.19939 |
| z | -8.94926 | 6.32413 | -2.62513 |
| μ [Debye] | 7.87238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13131856 | Eh |
| Final Single Point Energy | -2099.1684392 | |
| CPCM Dielectric | -0.03979386 | Eh |
| Nuclear Repulsion | 4073.77723354 | Eh |
| Dispersion correction | -0.037120647 | Eh |
Report data
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