GENERAL INFO
| Title: | Fluvalinate-tau_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419016 |
| 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 | 1.735500 |
| F2 | C25 | 1.343343 |
| F3 | C25 | 1.343383 |
| F4 | C25 | 1.337232 |
| O5 | C16 | 1.425523 |
| O5 | C14 | 1.336679 |
| O6 | C14 | 1.200532 |
| O7 | C30 | 1.368711 |
| O7 | C26 | 1.364848 |
| N8 | H44 | 1.009581 |
| N8 | C15 | 1.364660 |
| N8 | C11 | 1.441849 |
| N9 | C27 | 1.148577 |
| C10 | C12 | 1.524093 |
| C10 | C11 | 1.539690 |
| C10 | H36 | 1.096202 |
| C10 | C13 | 1.524481 |
| C11 | H37 | 1.093831 |
| C11 | C14 | 1.522347 |
| C12 | H40 | 1.089964 |
| C12 | H38 | 1.090691 |
| C12 | H39 | 1.092198 |
| C13 | H42 | 1.090348 |
| C13 | H41 | 1.091910 |
| C13 | H43 | 1.091312 |
| C15 | C17 | 1.407423 |
| C15 | C18 | 1.401625 |
| C16 | H45 | 1.092459 |
| C16 | C27 | 1.466152 |
| C16 | C19 | 1.509840 |
| C17 | C21 | 1.376798 |
| C18 | H46 | 1.080801 |
| C18 | C22 | 1.382237 |
| C19 | C24 | 1.392424 |
| C19 | C23 | 1.386029 |
| C20 | C22 | 1.386912 |
| C20 | C25 | 1.490695 |
| C20 | C21 | 1.390843 |
| C21 | H47 | 1.082738 |
| C22 | H48 | 1.081445 |
| C23 | C26 | 1.390029 |
| C23 | H49 | 1.083089 |
| C24 | H50 | 1.083158 |
| C24 | C28 | 1.383968 |
| C26 | C29 | 1.385727 |
| C28 | H51 | 1.081498 |
| C28 | C29 | 1.387393 |
| C29 | H52 | 1.082641 |
| C30 | C31 | 1.387816 |
| C30 | C32 | 1.389942 |
| C31 | C33 | 1.387149 |
| C31 | H53 | 1.082906 |
| C32 | C34 | 1.387528 |
| C32 | H54 | 1.083031 |
| C33 | C35 | 1.387997 |
| C33 | H55 | 1.082400 |
| C34 | H56 | 1.082360 |
| C34 | C35 | 1.388161 |
| C35 | H57 | 1.081944 |
Solvation input
| CPCM Dielectric | -0.03808002Eh |
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 | -2099.13078474 | Eh |
| Nuclear Repulsion | 4102.80559946 | Eh |
| Electronic Energy | -6201.93638420 | Eh |
| One Electron Energy | -11039.74876189 | Eh |
| Two Electron Energy | 4837.81237770 | Eh |
| Potential Energy | -4190.92630695 | Eh |
| Kinetic Energy | 2091.79552221 | Eh |
| Virial Ratio | 2.00350668 | |
| Dispersion correction | -0.039581687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.73297 | -31.24759 | 1.48538 |
| y | -11.68854 | 13.41609 | 1.72755 |
| z | 27.91517 | -28.31037 | -0.39520 |
| μ [Debye] | 5.87752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13078474 | Eh |
| Final Single Point Energy | -2099.17036643 | |
| CPCM Dielectric | -0.03808002 | Eh |
| Nuclear Repulsion | 4102.80559946 | Eh |
| Dispersion correction | -0.039581687 | Eh |
Report data
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