GENERAL INFO
| Title: | Flumethrin_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460072 |
| 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 | 1.744247 |
| Cl2 | C26 | 1.730481 |
| F3 | C29 | 1.335903 |
| O4 | C14 | 1.344470 |
| O4 | C16 | 1.422367 |
| O5 | C14 | 1.203700 |
| O6 | C30 | 1.371844 |
| O6 | C27 | 1.355171 |
| N7 | C21 | 1.148269 |
| C8 | C9 | 1.502155 |
| C8 | C10 | 1.516115 |
| C8 | C11 | 1.509122 |
| C8 | C12 | 1.508949 |
| C9 | H36 | 1.083990 |
| C9 | C13 | 1.466235 |
| C9 | C10 | 1.517932 |
| C10 | H37 | 1.084210 |
| C10 | C14 | 1.471836 |
| C11 | H39 | 1.091516 |
| C11 | H40 | 1.091526 |
| C11 | H38 | 1.089300 |
| C12 | H41 | 1.091326 |
| C12 | H42 | 1.087208 |
| C12 | H43 | 1.092083 |
| C13 | C15 | 1.333887 |
| C13 | H44 | 1.084140 |
| C15 | C17 | 1.471972 |
| C16 | C21 | 1.465588 |
| C16 | H45 | 1.094916 |
| C16 | C18 | 1.508859 |
| C17 | C19 | 1.395857 |
| C17 | C20 | 1.395102 |
| C18 | C25 | 1.385155 |
| C18 | C24 | 1.391129 |
| C19 | C22 | 1.384432 |
| C19 | H46 | 1.082168 |
| C20 | C23 | 1.384928 |
| C20 | H47 | 1.081835 |
| C22 | C26 | 1.385675 |
| C22 | H49 | 1.081554 |
| C23 | H50 | 1.081702 |
| C23 | C26 | 1.385815 |
| C24 | C27 | 1.384058 |
| C24 | H48 | 1.083916 |
| C25 | C28 | 1.387678 |
| C25 | H51 | 1.081968 |
| C27 | C29 | 1.391459 |
| C28 | H52 | 1.082059 |
| C28 | C29 | 1.376394 |
| C30 | C32 | 1.388680 |
| C30 | C31 | 1.386105 |
| C31 | H53 | 1.082533 |
| C31 | C33 | 1.387618 |
| C32 | H54 | 1.083015 |
| C32 | C34 | 1.387126 |
| C33 | C35 | 1.387308 |
| C33 | H55 | 1.082129 |
| C34 | C35 | 1.388340 |
| C34 | H56 | 1.082289 |
| C35 | H57 | 1.081862 |
Solvation input
| CPCM Dielectric | -0.03857619Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2381.01523108 | Eh |
| Nuclear Repulsion | 3706.73299034 | Eh |
| Electronic Energy | -6087.74822142 | Eh |
| One Electron Energy | -10632.03678718 | Eh |
| Two Electron Energy | 4544.28856576 | Eh |
| Potential Energy | -4754.51097831 | Eh |
| Kinetic Energy | 2373.49574724 | Eh |
| Virial Ratio | 2.00316811 | |
| Dispersion correction | -0.030742818 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.26369 | 6.23460 | 0.97091 |
| y | -20.38331 | 19.98857 | -0.39473 |
| z | -14.54314 | 13.33608 | -1.20706 |
| μ [Debye] | 4.06328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2381.01523108 | Eh |
| Final Single Point Energy | -2381.04597389 | |
| CPCM Dielectric | -0.03857619 | Eh |
| Nuclear Repulsion | 3706.73299034 | Eh |
| Dispersion correction | -0.030742818 | Eh |
Report data
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