GENERAL INFO
| Title: | Fluvalinate-tau_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418993 |
| 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 | 1.735516 |
| F2 | C25 | 1.335787 |
| F3 | C25 | 1.343078 |
| F4 | C25 | 1.343647 |
| O5 | C16 | 1.426126 |
| O5 | C14 | 1.335775 |
| O6 | C14 | 1.202858 |
| O7 | C30 | 1.370892 |
| O7 | C26 | 1.368916 |
| N8 | C11 | 1.444193 |
| N8 | H44 | 1.009422 |
| N8 | C15 | 1.361886 |
| N9 | C27 | 1.150216 |
| C10 | H36 | 1.095284 |
| C10 | C12 | 1.523497 |
| C10 | C13 | 1.524555 |
| C10 | C11 | 1.532151 |
| C11 | H37 | 1.090489 |
| C11 | C14 | 1.523788 |
| C12 | H39 | 1.088440 |
| C12 | H40 | 1.089602 |
| C12 | H38 | 1.091557 |
| C13 | H41 | 1.090126 |
| C13 | H43 | 1.091986 |
| C13 | H42 | 1.091315 |
| C15 | C17 | 1.405588 |
| C15 | C18 | 1.404706 |
| C16 | C19 | 1.510763 |
| C16 | C27 | 1.462371 |
| C16 | H45 | 1.094450 |
| C17 | C21 | 1.379286 |
| C18 | C22 | 1.377759 |
| C18 | H46 | 1.080180 |
| C19 | C23 | 1.390089 |
| C19 | C24 | 1.386017 |
| C20 | C25 | 1.487092 |
| C20 | C22 | 1.391154 |
| C20 | C21 | 1.385670 |
| C21 | H47 | 1.081230 |
| C22 | H48 | 1.082893 |
| C23 | H49 | 1.083434 |
| C23 | C26 | 1.383607 |
| C24 | H50 | 1.082292 |
| C24 | C28 | 1.388369 |
| C26 | C29 | 1.390349 |
| C28 | H51 | 1.081459 |
| C28 | C29 | 1.384868 |
| C29 | H52 | 1.082375 |
| C30 | C31 | 1.388257 |
| C30 | C32 | 1.388550 |
| C31 | H53 | 1.082281 |
| C31 | C33 | 1.386386 |
| C32 | C34 | 1.387906 |
| C32 | H54 | 1.082056 |
| C33 | C35 | 1.388129 |
| C33 | H55 | 1.082130 |
| C34 | H56 | 1.081643 |
| C34 | C35 | 1.388029 |
| C35 | H57 | 1.081642 |
Solvation input
| CPCM Dielectric | -0.04270013Eh |
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 | -2099.11686245 | Eh |
| Nuclear Repulsion | 4136.03883047 | Eh |
| Electronic Energy | -6235.15569292 | Eh |
| One Electron Energy | -11106.77784123 | Eh |
| Two Electron Energy | 4871.62214831 | Eh |
| Potential Energy | -4190.93468999 | Eh |
| Kinetic Energy | 2091.81782754 | Eh |
| Virial Ratio | 2.00348933 | |
| Dispersion correction | -0.039888173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.19887 | -32.47811 | 1.72077 |
| y | 0.81414 | -0.22715 | 0.58699 |
| z | -14.20355 | 12.23849 | -1.96506 |
| μ [Debye] | 6.80473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11686245 | Eh |
| Final Single Point Energy | -2099.15675062 | |
| CPCM Dielectric | -0.04270013 | Eh |
| Nuclear Repulsion | 4136.03883047 | Eh |
| Dispersion correction | -0.039888173 | Eh |
Report data
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