GENERAL INFO
| Title: | Flumethrin_CONF47_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460046 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.738233 |
| Cl2 | C26 | 1.725571 |
| F3 | C29 | 1.330608 |
| O4 | C14 | 1.345943 |
| O4 | C16 | 1.424325 |
| O5 | C14 | 1.200600 |
| O6 | C27 | 1.352272 |
| O6 | C30 | 1.371226 |
| N7 | C21 | 1.148345 |
| C8 | C9 | 1.500253 |
| C8 | C10 | 1.514738 |
| C8 | C11 | 1.510294 |
| C8 | C12 | 1.509304 |
| C9 | C13 | 1.467983 |
| C9 | C10 | 1.519627 |
| C9 | H36 | 1.084184 |
| C10 | H37 | 1.084250 |
| C10 | C14 | 1.476053 |
| C11 | H40 | 1.089359 |
| C11 | H39 | 1.090772 |
| C11 | H38 | 1.090902 |
| C12 | H42 | 1.086451 |
| C12 | H41 | 1.091011 |
| C12 | H43 | 1.091433 |
| C13 | C15 | 1.333983 |
| C13 | H44 | 1.084296 |
| C15 | C17 | 1.470713 |
| C16 | C18 | 1.507695 |
| C16 | C21 | 1.465447 |
| C16 | H45 | 1.094354 |
| C17 | C19 | 1.394089 |
| C17 | C20 | 1.394371 |
| C18 | C25 | 1.385697 |
| C18 | C24 | 1.391242 |
| C19 | C22 | 1.383348 |
| C19 | H46 | 1.081408 |
| C20 | C23 | 1.383953 |
| C20 | H47 | 1.082088 |
| C22 | C26 | 1.385993 |
| C22 | H49 | 1.081042 |
| C23 | H50 | 1.081053 |
| C23 | C26 | 1.385356 |
| C24 | C27 | 1.385131 |
| C24 | H48 | 1.083618 |
| C25 | H51 | 1.081169 |
| C25 | C28 | 1.387232 |
| C27 | C29 | 1.393761 |
| C28 | C29 | 1.376950 |
| C28 | H52 | 1.081539 |
| C30 | C32 | 1.385130 |
| C30 | C31 | 1.388202 |
| C31 | C33 | 1.385407 |
| C31 | H53 | 1.082534 |
| C32 | H54 | 1.081957 |
| C32 | C34 | 1.387309 |
| C33 | H55 | 1.081647 |
| C33 | C35 | 1.387624 |
| C34 | H56 | 1.081895 |
| C34 | C35 | 1.386155 |
| C35 | H57 | 1.081391 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98558183 | Eh |
| Nuclear Repulsion | 3607.76412253 | Eh |
| Electronic Energy | -5988.74970436 | Eh |
| One Electron Energy | -10434.71941798 | Eh |
| Two Electron Energy | 4445.96971361 | Eh |
| Potential Energy | -4754.53547048 | Eh |
| Kinetic Energy | 2373.54988864 | Eh |
| Virial Ratio | 2.00313273 | |
| Dispersion correction | -0.028459535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.84130 | 12.95401 | 0.11271 |
| y | -10.83193 | 11.13432 | 0.30240 |
| z | -16.94583 | 16.00130 | -0.94453 |
| μ [Debye] | 2.53707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98558183 | Eh |
| Final Single Point Energy | -2381.01404137 | |
| Nuclear Repulsion | 3607.76412253 | Eh |
| Dispersion correction | -0.028459535 | Eh |
Report data
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