GENERAL INFO
| Title: | Fluvalinate-tau_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419057 |
| 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 | 1.735314 |
| F2 | C25 | 1.334741 |
| F3 | C25 | 1.340148 |
| F4 | C25 | 1.341311 |
| O5 | C16 | 1.424359 |
| O5 | C14 | 1.340966 |
| O6 | C14 | 1.196663 |
| O7 | C30 | 1.363360 |
| O7 | C26 | 1.360974 |
| N8 | C11 | 1.440982 |
| N8 | H44 | 1.007997 |
| N8 | C15 | 1.366437 |
| N9 | C27 | 1.148328 |
| C10 | H36 | 1.095438 |
| C10 | C12 | 1.524662 |
| C10 | C13 | 1.525891 |
| C10 | C11 | 1.531562 |
| C11 | H37 | 1.092047 |
| C11 | C14 | 1.525789 |
| C12 | H39 | 1.088568 |
| C12 | H40 | 1.090125 |
| C12 | H38 | 1.092129 |
| C13 | H41 | 1.089717 |
| C13 | H43 | 1.092276 |
| C13 | H42 | 1.089858 |
| C15 | C17 | 1.403439 |
| C15 | C18 | 1.402086 |
| C16 | C19 | 1.509367 |
| C16 | C27 | 1.463975 |
| C16 | H45 | 1.094993 |
| C17 | C21 | 1.380124 |
| C18 | C22 | 1.378784 |
| C18 | H46 | 1.079953 |
| C19 | C23 | 1.389413 |
| C19 | C24 | 1.385095 |
| C20 | C22 | 1.389340 |
| C20 | C25 | 1.493377 |
| C20 | C21 | 1.385908 |
| C21 | H47 | 1.081328 |
| C22 | H48 | 1.082278 |
| C23 | H49 | 1.082912 |
| C23 | C26 | 1.383394 |
| C24 | H50 | 1.082395 |
| C24 | C28 | 1.387767 |
| C26 | C29 | 1.390728 |
| C28 | H51 | 1.081503 |
| C28 | C29 | 1.383701 |
| C29 | H52 | 1.082387 |
| C30 | C32 | 1.389471 |
| C30 | C31 | 1.388539 |
| C31 | H53 | 1.081592 |
| C31 | C33 | 1.388004 |
| C32 | H54 | 1.081545 |
| C32 | C34 | 1.383661 |
| C33 | H55 | 1.081674 |
| C33 | C35 | 1.385342 |
| C34 | C35 | 1.388688 |
| C34 | H56 | 1.081750 |
| C35 | H57 | 1.081367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10205839 | Eh |
| Nuclear Repulsion | 4140.57020379 | Eh |
| Electronic Energy | -6239.67226218 | Eh |
| One Electron Energy | -11115.38685920 | Eh |
| Two Electron Energy | 4875.71459702 | Eh |
| Potential Energy | -4190.98723539 | Eh |
| Kinetic Energy | 2091.88517700 | Eh |
| Virial Ratio | 2.00344994 | |
| Dispersion correction | -0.040131333 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.04777 | -33.07941 | 0.96836 |
| y | 1.87287 | -1.42792 | 0.44495 |
| z | -16.09895 | 14.43269 | -1.66626 |
| μ [Debye] | 5.02745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10205839 | Eh |
| Final Single Point Energy | -2099.14218972 | |
| Nuclear Repulsion | 4140.57020379 | Eh |
| Dispersion correction | -0.040131333 | Eh |
Report data
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