GENERAL INFO
| Title: | Fluvalinate-tau_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412173 |
| 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 | 1.735417 |
| F2 | C25 | 1.344604 |
| F3 | C25 | 1.339796 |
| F4 | C25 | 1.337017 |
| O5 | C14 | 1.334900 |
| O5 | C16 | 1.420921 |
| O6 | C14 | 1.202885 |
| O7 | C26 | 1.367302 |
| O7 | C30 | 1.373058 |
| N8 | H44 | 1.009596 |
| N8 | C11 | 1.444063 |
| N8 | C15 | 1.369728 |
| N9 | C27 | 1.150182 |
| C10 | C13 | 1.525526 |
| C10 | C12 | 1.523266 |
| C10 | H36 | 1.093918 |
| C10 | C11 | 1.543197 |
| C11 | H37 | 1.092669 |
| C11 | C14 | 1.523052 |
| C12 | H39 | 1.090556 |
| C12 | H38 | 1.090903 |
| C12 | H40 | 1.090119 |
| C13 | H42 | 1.090109 |
| C13 | H41 | 1.091563 |
| C13 | H43 | 1.091232 |
| C15 | C18 | 1.401516 |
| C15 | C17 | 1.404182 |
| C16 | C27 | 1.468543 |
| C16 | H45 | 1.093649 |
| C16 | C19 | 1.506170 |
| C17 | C21 | 1.380272 |
| C18 | H46 | 1.081392 |
| C18 | C22 | 1.379386 |
| C19 | C24 | 1.386436 |
| C19 | C23 | 1.390697 |
| C20 | C22 | 1.389272 |
| C20 | C25 | 1.490513 |
| C20 | C21 | 1.389199 |
| C21 | H47 | 1.082436 |
| C22 | H48 | 1.081755 |
| C23 | H49 | 1.084240 |
| C23 | C26 | 1.386259 |
| C24 | H50 | 1.082199 |
| C24 | C28 | 1.388029 |
| C26 | C29 | 1.390035 |
| C28 | H51 | 1.081462 |
| C28 | C29 | 1.384264 |
| C29 | H52 | 1.082377 |
| C30 | C32 | 1.387565 |
| C30 | C31 | 1.389364 |
| C31 | H53 | 1.082718 |
| C31 | C33 | 1.388098 |
| C32 | C34 | 1.387044 |
| C32 | H54 | 1.082314 |
| C33 | C35 | 1.388344 |
| C33 | H55 | 1.081676 |
| C34 | H56 | 1.082093 |
| C34 | C35 | 1.388166 |
| C35 | H57 | 1.081367 |
Solvation input
| CPCM Dielectric | -0.04244574Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11884986 | Eh |
| Nuclear Repulsion | 4170.64842999 | Eh |
| Electronic Energy | -6269.76727985 | Eh |
| One Electron Energy | -11176.48532782 | Eh |
| Two Electron Energy | 4906.71804798 | Eh |
| Potential Energy | -4190.90842075 | Eh |
| Kinetic Energy | 2091.78957089 | Eh |
| Virial Ratio | 2.00350383 | |
| Dispersion correction | -0.040727408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.74052 | -34.42645 | 2.31407 |
| y | -5.19940 | 4.98440 | -0.21500 |
| z | -17.14221 | 14.74219 | -2.40002 |
| μ [Debye] | 8.49174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11884986 | Eh |
| Final Single Point Energy | -2099.15957726 | |
| CPCM Dielectric | -0.04244574 | Eh |
| Nuclear Repulsion | 4170.64842999 | Eh |
| Dispersion correction | -0.040727408 | Eh |
Report data
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