GENERAL INFO
| Title: | Fluvalinate-tau_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418976 |
| 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 | 1.736245 |
| F2 | C25 | 1.337071 |
| F3 | C25 | 1.342396 |
| F4 | C25 | 1.343822 |
| O5 | C16 | 1.431880 |
| O5 | C14 | 1.335589 |
| O6 | C14 | 1.202172 |
| O7 | C26 | 1.369496 |
| O7 | C30 | 1.372362 |
| N8 | C11 | 1.444286 |
| N8 | C15 | 1.367788 |
| N8 | H44 | 1.010185 |
| N9 | C27 | 1.149753 |
| C10 | C13 | 1.525031 |
| C10 | C12 | 1.523709 |
| C10 | H36 | 1.095886 |
| C10 | C11 | 1.540805 |
| C11 | H37 | 1.093241 |
| C11 | C14 | 1.523881 |
| C12 | H40 | 1.091448 |
| C12 | H39 | 1.089888 |
| C12 | H38 | 1.088813 |
| C13 | H43 | 1.090117 |
| C13 | H41 | 1.090715 |
| C13 | H42 | 1.091642 |
| C15 | C18 | 1.400640 |
| C15 | C17 | 1.406763 |
| C16 | H45 | 1.093750 |
| C16 | C27 | 1.461863 |
| C16 | C19 | 1.508143 |
| C17 | C21 | 1.377673 |
| C18 | H46 | 1.081326 |
| C18 | C22 | 1.381970 |
| C19 | C23 | 1.386673 |
| C19 | C24 | 1.391903 |
| C20 | C22 | 1.386859 |
| C20 | C25 | 1.489777 |
| C20 | C21 | 1.390944 |
| C21 | H47 | 1.082710 |
| C22 | H48 | 1.080435 |
| C23 | H49 | 1.083157 |
| C23 | C26 | 1.388792 |
| C24 | H50 | 1.083649 |
| C24 | C28 | 1.384656 |
| C26 | C29 | 1.385731 |
| C28 | H51 | 1.081781 |
| C28 | C29 | 1.388611 |
| C29 | H52 | 1.082498 |
| C30 | C31 | 1.389674 |
| C30 | C32 | 1.389865 |
| C31 | H53 | 1.082938 |
| C31 | C33 | 1.386536 |
| C32 | C34 | 1.388669 |
| C32 | H54 | 1.081991 |
| C33 | H55 | 1.082203 |
| C33 | C35 | 1.389182 |
| C34 | H56 | 1.082654 |
| C34 | C35 | 1.387509 |
| C35 | H57 | 1.081644 |
Solvation input
| CPCM Dielectric | -0.04192810Eh |
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 | -2099.11917478 | Eh |
| Nuclear Repulsion | 4151.34603289 | Eh |
| Electronic Energy | -6250.46520767 | Eh |
| One Electron Energy | -11136.76875478 | Eh |
| Two Electron Energy | 4886.30354710 | Eh |
| Potential Energy | -4190.88297635 | Eh |
| Kinetic Energy | 2091.76380156 | Eh |
| Virial Ratio | 2.00351635 | |
| Dispersion correction | -0.040854728 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.25052 | -34.92302 | 1.32750 |
| y | -1.08431 | 2.33339 | 1.24907 |
| z | -15.00121 | 14.48441 | -0.51680 |
| μ [Debye] | 4.81570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11917478 | Eh |
| Final Single Point Energy | -2099.16002951 | |
| CPCM Dielectric | -0.0419281 | Eh |
| Nuclear Repulsion | 4151.34603289 | Eh |
| Dispersion correction | -0.040854728 | Eh |
Report data
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