GENERAL INFO
| Title: | Fluvalinate-tau_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419021 |
| 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 | 1.736219 |
| F2 | C25 | 1.344659 |
| F3 | C25 | 1.341396 |
| F4 | C25 | 1.337504 |
| O5 | C14 | 1.335732 |
| O5 | C16 | 1.420743 |
| O6 | C14 | 1.200821 |
| O7 | C26 | 1.361772 |
| O7 | C30 | 1.368811 |
| N8 | C11 | 1.442379 |
| N8 | C15 | 1.366619 |
| N8 | H44 | 1.010029 |
| N9 | C27 | 1.148497 |
| C10 | C13 | 1.524496 |
| C10 | C12 | 1.524901 |
| C10 | C11 | 1.541801 |
| C10 | H36 | 1.096082 |
| C11 | H37 | 1.094260 |
| C11 | C14 | 1.524040 |
| C12 | H40 | 1.092122 |
| C12 | H38 | 1.089578 |
| C12 | H39 | 1.090732 |
| C13 | H42 | 1.091687 |
| C13 | H43 | 1.090324 |
| C13 | H41 | 1.090114 |
| C15 | C18 | 1.402272 |
| C15 | C17 | 1.404728 |
| C16 | C27 | 1.470638 |
| C16 | H45 | 1.093928 |
| C16 | C19 | 1.506643 |
| C17 | C21 | 1.380072 |
| C18 | H46 | 1.081328 |
| C18 | C22 | 1.379667 |
| C19 | C24 | 1.386239 |
| C19 | C23 | 1.390882 |
| C20 | C25 | 1.491590 |
| C20 | C22 | 1.389623 |
| C20 | C21 | 1.388820 |
| C21 | H47 | 1.082066 |
| C22 | H48 | 1.082222 |
| C23 | H49 | 1.084146 |
| C23 | C26 | 1.386148 |
| C24 | H50 | 1.082455 |
| C24 | C28 | 1.388367 |
| C26 | C29 | 1.390891 |
| C28 | H51 | 1.081781 |
| C28 | C29 | 1.383818 |
| C29 | H52 | 1.082646 |
| C30 | C31 | 1.387915 |
| C30 | C32 | 1.389923 |
| C31 | C33 | 1.386925 |
| C31 | H53 | 1.082745 |
| C32 | H54 | 1.082798 |
| C32 | C34 | 1.387918 |
| C33 | H55 | 1.082400 |
| C33 | C35 | 1.387998 |
| C34 | C35 | 1.388322 |
| C34 | H56 | 1.082141 |
| C35 | H57 | 1.081585 |
Solvation input
| CPCM Dielectric | -0.03698746Eh |
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 | -2099.13253969 | Eh |
| Nuclear Repulsion | 4134.89363236 | Eh |
| Electronic Energy | -6234.02617205 | Eh |
| One Electron Energy | -11104.91706168 | Eh |
| Two Electron Energy | 4870.89088963 | Eh |
| Potential Energy | -4190.92234532 | Eh |
| Kinetic Energy | 2091.78980563 | Eh |
| Virial Ratio | 2.00351026 | |
| Dispersion correction | -0.039318070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.67161 | -34.36840 | 2.30321 |
| y | -2.57465 | 2.29528 | -0.27937 |
| z | -17.63385 | 15.20208 | -2.43176 |
| μ [Debye] | 8.54297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13253969 | Eh |
| Final Single Point Energy | -2099.17185776 | |
| CPCM Dielectric | -0.03698746 | Eh |
| Nuclear Repulsion | 4134.89363236 | Eh |
| Dispersion correction | -0.039318070 | Eh |
Report data
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