GENERAL INFO
| Title: | Flumethrin_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419114 |
| 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 | 1.743455 |
| Cl2 | C26 | 1.730334 |
| F3 | C29 | 1.335610 |
| O4 | C16 | 1.414500 |
| O4 | C14 | 1.347689 |
| O5 | C14 | 1.202345 |
| O6 | C27 | 1.358211 |
| O6 | C30 | 1.373516 |
| N7 | C21 | 1.148159 |
| C8 | C10 | 1.515300 |
| C8 | C11 | 1.510594 |
| C8 | C12 | 1.509997 |
| C8 | C9 | 1.500720 |
| C9 | H36 | 1.084429 |
| C9 | C13 | 1.467377 |
| C9 | C10 | 1.522397 |
| C10 | H37 | 1.083979 |
| C10 | C14 | 1.470963 |
| C11 | H39 | 1.091992 |
| C11 | H40 | 1.091805 |
| C11 | H38 | 1.089461 |
| C12 | H41 | 1.091875 |
| C12 | H42 | 1.087350 |
| C12 | H43 | 1.091860 |
| C13 | C15 | 1.333738 |
| C13 | H44 | 1.084525 |
| C15 | C17 | 1.472173 |
| C16 | C18 | 1.513733 |
| C16 | C21 | 1.466276 |
| C16 | H45 | 1.095430 |
| C17 | C19 | 1.394788 |
| C17 | C20 | 1.395454 |
| C18 | C25 | 1.388024 |
| C18 | C24 | 1.387788 |
| C19 | C22 | 1.384669 |
| C19 | H46 | 1.082005 |
| C20 | C23 | 1.384942 |
| C20 | H47 | 1.082328 |
| C22 | C26 | 1.386299 |
| C22 | H49 | 1.081750 |
| C23 | C26 | 1.385433 |
| C23 | H50 | 1.081708 |
| C24 | H48 | 1.082761 |
| C24 | C27 | 1.386195 |
| C25 | C28 | 1.385989 |
| C25 | H51 | 1.082761 |
| C27 | C29 | 1.387617 |
| C28 | H52 | 1.081959 |
| C28 | C29 | 1.378726 |
| C30 | C32 | 1.385724 |
| C30 | C31 | 1.389070 |
| C31 | H53 | 1.083312 |
| C31 | C33 | 1.387206 |
| C32 | C34 | 1.388445 |
| C32 | H54 | 1.082943 |
| C33 | C35 | 1.389444 |
| C33 | H55 | 1.082518 |
| C34 | C35 | 1.387723 |
| C34 | H56 | 1.082390 |
| C35 | H57 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03733497Eh |
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 | -2381.01425984 | Eh |
| Nuclear Repulsion | 3719.54358600 | Eh |
| Electronic Energy | -6100.55784583 | Eh |
| One Electron Energy | -10657.58916018 | Eh |
| Two Electron Energy | 4557.03131435 | Eh |
| Potential Energy | -4754.48969646 | Eh |
| Kinetic Energy | 2373.47543662 | Eh |
| Virial Ratio | 2.00317628 | |
| Dispersion correction | -0.031125282 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.93693 | 6.64659 | 0.70965 |
| y | -12.34471 | 12.14576 | -0.19895 |
| z | -21.85649 | 20.16476 | -1.69173 |
| μ [Debye] | 4.69038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2381.01425984 | Eh |
| Final Single Point Energy | -2381.04538512 | |
| CPCM Dielectric | -0.03733497 | Eh |
| Nuclear Repulsion | 3719.543586 | Eh |
| Dispersion correction | -0.031125282 | Eh |
Report data
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