GENERAL INFO
| Title: | Fluvalinate-tau_CONF78_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419049 |
| 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 | 1.735539 |
| F2 | C25 | 1.337920 |
| F3 | C25 | 1.337447 |
| F4 | C25 | 1.341562 |
| O5 | C14 | 1.341404 |
| O5 | C16 | 1.420226 |
| O6 | C14 | 1.195017 |
| O7 | C26 | 1.366117 |
| O7 | C30 | 1.361319 |
| N8 | C11 | 1.431364 |
| N8 | H44 | 1.007124 |
| N8 | C15 | 1.366219 |
| N9 | C27 | 1.148492 |
| C10 | C11 | 1.543608 |
| C10 | C13 | 1.523973 |
| C10 | C12 | 1.527163 |
| C10 | H36 | 1.092723 |
| C11 | C14 | 1.527674 |
| C11 | H37 | 1.094659 |
| C12 | H39 | 1.092497 |
| C12 | H40 | 1.090781 |
| C12 | H38 | 1.089700 |
| C13 | H43 | 1.090096 |
| C13 | H42 | 1.090804 |
| C13 | H41 | 1.090132 |
| C15 | C18 | 1.400822 |
| C15 | C17 | 1.403619 |
| C16 | C27 | 1.467304 |
| C16 | C19 | 1.512881 |
| C16 | H45 | 1.093552 |
| C17 | C21 | 1.378776 |
| C18 | C22 | 1.380195 |
| C18 | H46 | 1.081267 |
| C19 | C23 | 1.390103 |
| C19 | C24 | 1.386941 |
| C20 | C22 | 1.388721 |
| C20 | C25 | 1.492847 |
| C20 | C21 | 1.386912 |
| C21 | H47 | 1.080753 |
| C22 | H48 | 1.081766 |
| C23 | H49 | 1.084282 |
| C23 | C26 | 1.385312 |
| C24 | H50 | 1.081583 |
| C24 | C28 | 1.386310 |
| C26 | C29 | 1.386209 |
| C28 | H51 | 1.081434 |
| C28 | C29 | 1.384762 |
| C29 | H52 | 1.081998 |
| C30 | C31 | 1.390854 |
| C30 | C32 | 1.389970 |
| C31 | H53 | 1.081634 |
| C31 | C33 | 1.383651 |
| C32 | H54 | 1.082087 |
| C32 | C34 | 1.389561 |
| C33 | C35 | 1.389563 |
| C33 | H55 | 1.081667 |
| C34 | H56 | 1.082281 |
| C34 | C35 | 1.385457 |
| C35 | H57 | 1.081278 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10275632 | Eh |
| Nuclear Repulsion | 4072.57945772 | Eh |
| Electronic Energy | -6171.68221404 | Eh |
| One Electron Energy | -10979.14616966 | Eh |
| Two Electron Energy | 4807.46395563 | Eh |
| Potential Energy | -4190.97684332 | Eh |
| Kinetic Energy | 2091.87408700 | Eh |
| Virial Ratio | 2.00345559 | |
| Dispersion correction | -0.038108150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.47853 | -31.31863 | 0.15990 |
| y | -13.49017 | 13.55361 | 0.06344 |
| z | 22.32202 | -21.50121 | 0.82081 |
| μ [Debye] | 2.13166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10275632 | Eh |
| Final Single Point Energy | -2099.14086447 | |
| Nuclear Repulsion | 4072.57945772 | Eh |
| Dispersion correction | -0.038108150 | Eh |
Report data
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