GENERAL INFO
| Title: | Fluvalinate-tau_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419047 |
| 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 | 1.736114 |
| F2 | C25 | 1.345333 |
| F3 | C25 | 1.340633 |
| F4 | C25 | 1.338095 |
| O5 | C14 | 1.333910 |
| O5 | C16 | 1.421457 |
| O6 | C14 | 1.202000 |
| O7 | C26 | 1.370007 |
| O7 | C30 | 1.364633 |
| N8 | C15 | 1.357199 |
| N8 | C11 | 1.435663 |
| N8 | H44 | 1.007412 |
| N9 | C27 | 1.148768 |
| C10 | C13 | 1.525983 |
| C10 | H36 | 1.094785 |
| C10 | C12 | 1.522279 |
| C10 | C11 | 1.547134 |
| C11 | H37 | 1.095976 |
| C11 | C14 | 1.522145 |
| C12 | H39 | 1.090737 |
| C12 | H38 | 1.091061 |
| C12 | H40 | 1.090024 |
| C13 | H41 | 1.090545 |
| C13 | H43 | 1.092456 |
| C13 | H42 | 1.091530 |
| C15 | C18 | 1.403655 |
| C15 | C17 | 1.407292 |
| C16 | C19 | 1.507028 |
| C16 | C27 | 1.470143 |
| C16 | H45 | 1.094147 |
| C17 | C21 | 1.379242 |
| C18 | H46 | 1.082155 |
| C18 | C22 | 1.379672 |
| C19 | C24 | 1.387190 |
| C19 | C23 | 1.391436 |
| C20 | C25 | 1.490709 |
| C20 | C22 | 1.390955 |
| C20 | C21 | 1.390171 |
| C21 | H47 | 1.082360 |
| C22 | H48 | 1.082451 |
| C23 | C26 | 1.382976 |
| C23 | H49 | 1.085186 |
| C24 | C28 | 1.388770 |
| C24 | H50 | 1.082857 |
| C26 | C29 | 1.388732 |
| C28 | H51 | 1.082109 |
| C28 | C29 | 1.385545 |
| C29 | H52 | 1.082843 |
| C30 | C32 | 1.389199 |
| C30 | C31 | 1.391955 |
| C31 | H53 | 1.082794 |
| C31 | C33 | 1.385180 |
| C32 | H54 | 1.082202 |
| C32 | C34 | 1.389876 |
| C33 | H55 | 1.082648 |
| C33 | C35 | 1.390533 |
| C34 | H56 | 1.082325 |
| C34 | C35 | 1.385786 |
| C35 | H57 | 1.082240 |
Solvation input
| CPCM Dielectric | -0.03884536Eh |
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 | -2099.13133095 | Eh |
| Nuclear Repulsion | 4155.86845116 | Eh |
| Electronic Energy | -6254.99978211 | Eh |
| One Electron Energy | -11146.50236335 | Eh |
| Two Electron Energy | 4891.50258124 | Eh |
| Potential Energy | -4190.89886668 | Eh |
| Kinetic Energy | 2091.76753573 | Eh |
| Virial Ratio | 2.00352037 | |
| Dispersion correction | -0.040102808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.84338 | -33.11960 | 1.72378 |
| y | -2.18267 | 2.21139 | 0.02872 |
| z | -24.87829 | 21.42623 | -3.45205 |
| μ [Debye] | 9.80782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13133095 | Eh |
| Final Single Point Energy | -2099.17143376 | |
| CPCM Dielectric | -0.03884536 | Eh |
| Nuclear Repulsion | 4155.86845116 | Eh |
| Dispersion correction | -0.040102808 | Eh |
Report data
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