GENERAL INFO
| Title: | Fluvalinate-tau_CONF147_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412252 |
| 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 | 1.733576 |
| F2 | C25 | 1.340684 |
| F3 | C25 | 1.340051 |
| F4 | C25 | 1.336349 |
| O5 | C14 | 1.343403 |
| O5 | C16 | 1.425837 |
| O6 | C14 | 1.195392 |
| O7 | C30 | 1.363621 |
| O7 | C26 | 1.364455 |
| N8 | H44 | 1.008751 |
| N8 | C15 | 1.369111 |
| N8 | C11 | 1.436864 |
| N9 | C27 | 1.148622 |
| C10 | C13 | 1.526052 |
| C10 | C12 | 1.524216 |
| C10 | H36 | 1.096434 |
| C10 | C11 | 1.538750 |
| C11 | H37 | 1.093116 |
| C11 | C14 | 1.523757 |
| C12 | H38 | 1.090151 |
| C12 | H39 | 1.092168 |
| C12 | H40 | 1.088705 |
| C13 | H42 | 1.089665 |
| C13 | H41 | 1.091798 |
| C13 | H43 | 1.090583 |
| C15 | C18 | 1.401765 |
| C15 | C17 | 1.403132 |
| C16 | H45 | 1.094817 |
| C16 | C19 | 1.509139 |
| C16 | C27 | 1.464860 |
| C17 | C21 | 1.379356 |
| C18 | C22 | 1.380537 |
| C18 | H46 | 1.081092 |
| C19 | C23 | 1.390592 |
| C19 | C24 | 1.386854 |
| C20 | C22 | 1.388794 |
| C20 | C25 | 1.493498 |
| C20 | C21 | 1.386693 |
| C21 | H47 | 1.080653 |
| C22 | H48 | 1.082215 |
| C23 | C26 | 1.384318 |
| C23 | H49 | 1.084488 |
| C24 | H50 | 1.081958 |
| C24 | C28 | 1.387928 |
| C26 | C29 | 1.387485 |
| C28 | H51 | 1.081433 |
| C28 | C29 | 1.383900 |
| C29 | H52 | 1.081923 |
| C30 | C32 | 1.389856 |
| C30 | C31 | 1.390266 |
| C31 | H53 | 1.081762 |
| C31 | C33 | 1.384252 |
| C32 | H54 | 1.082019 |
| C32 | C34 | 1.389163 |
| C33 | H55 | 1.081376 |
| C33 | C35 | 1.388867 |
| C34 | H56 | 1.082064 |
| C34 | C35 | 1.385247 |
| C35 | H57 | 1.081072 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10623157 | Eh |
| Nuclear Repulsion | 3976.76185514 | Eh |
| Electronic Energy | -6075.86808671 | Eh |
| One Electron Energy | -10787.21739593 | Eh |
| Two Electron Energy | 4711.34930922 | Eh |
| Potential Energy | -4190.96655342 | Eh |
| Kinetic Energy | 2091.86032185 | Eh |
| Virial Ratio | 2.00346386 | |
| Dispersion correction | -0.035740499 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.12761 | -32.05247 | 0.07514 |
| y | -17.26908 | 16.86300 | -0.40608 |
| z | 24.07775 | -22.84053 | 1.23722 |
| μ [Debye] | 3.31533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10623157 | Eh |
| Final Single Point Energy | -2099.14197206 | |
| Nuclear Repulsion | 3976.76185514 | Eh |
| Dispersion correction | -0.035740499 | Eh |
Report data
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