GENERAL INFO
| Title: | Flumethrin_CONF77_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419127 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735840 |
| Cl2 | C26 | 1.725160 |
| F3 | C29 | 1.329529 |
| O4 | C14 | 1.348753 |
| O4 | C16 | 1.418855 |
| O5 | C14 | 1.199593 |
| O6 | C30 | 1.366304 |
| O6 | C27 | 1.358027 |
| N7 | C21 | 1.148442 |
| C8 | C9 | 1.491138 |
| C8 | C12 | 1.508535 |
| C8 | C11 | 1.510268 |
| C8 | C10 | 1.523709 |
| C9 | C13 | 1.478321 |
| C9 | C10 | 1.506425 |
| C9 | H36 | 1.087826 |
| C10 | C14 | 1.474665 |
| C10 | H37 | 1.084111 |
| C11 | H38 | 1.090611 |
| C11 | H40 | 1.090771 |
| C11 | H39 | 1.091941 |
| C12 | H43 | 1.091625 |
| C12 | H41 | 1.087879 |
| C12 | H42 | 1.091547 |
| C13 | C15 | 1.331847 |
| C13 | H44 | 1.084853 |
| C15 | C17 | 1.470129 |
| C16 | C21 | 1.464675 |
| C16 | H45 | 1.095358 |
| C16 | C18 | 1.509694 |
| C17 | C20 | 1.393373 |
| C17 | C19 | 1.393814 |
| C18 | C24 | 1.390113 |
| C18 | C25 | 1.384731 |
| C19 | C22 | 1.383822 |
| C19 | H46 | 1.082139 |
| C20 | H47 | 1.081568 |
| C20 | C23 | 1.383457 |
| C22 | C26 | 1.385383 |
| C22 | H49 | 1.081017 |
| C23 | H50 | 1.081067 |
| C23 | C26 | 1.386351 |
| C24 | H48 | 1.083276 |
| C24 | C27 | 1.381778 |
| C25 | H51 | 1.081939 |
| C25 | C28 | 1.387029 |
| C27 | C29 | 1.391021 |
| C28 | C29 | 1.378113 |
| C28 | H52 | 1.081491 |
| C30 | C32 | 1.389340 |
| C30 | C31 | 1.387749 |
| C31 | C33 | 1.388708 |
| C31 | H53 | 1.082160 |
| C32 | C34 | 1.383548 |
| C32 | H54 | 1.081957 |
| C33 | C35 | 1.384529 |
| C33 | H55 | 1.082147 |
| C34 | H56 | 1.081976 |
| C34 | C35 | 1.388751 |
| C35 | H57 | 1.081319 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98239115 | Eh |
| Nuclear Repulsion | 3740.31891888 | Eh |
| Electronic Energy | -6121.30131002 | Eh |
| One Electron Energy | -10699.55202738 | Eh |
| Two Electron Energy | 4578.25071736 | Eh |
| Potential Energy | -4754.55250139 | Eh |
| Kinetic Energy | 2373.57011025 | Eh |
| Virial Ratio | 2.00312284 | |
| Dispersion correction | -0.031846884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.38025 | 4.40017 | 1.01992 |
| y | -27.24936 | 26.71813 | -0.53123 |
| z | -15.66464 | 14.23546 | -1.42918 |
| μ [Debye] | 4.66266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98239115 | Eh |
| Final Single Point Energy | -2381.01423803 | |
| Nuclear Repulsion | 3740.31891888 | Eh |
| Dispersion correction | -0.031846884 | Eh |
Report data
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