GENERAL INFO
| Title: | Fluvalinate-tau_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419012 |
| 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 | 1.736379 |
| F2 | C25 | 1.338614 |
| F3 | C25 | 1.341039 |
| F4 | C25 | 1.343887 |
| O5 | C14 | 1.334252 |
| O5 | C16 | 1.423884 |
| O6 | C14 | 1.201075 |
| O7 | C26 | 1.365112 |
| O7 | C30 | 1.368530 |
| N8 | C11 | 1.437445 |
| N8 | C15 | 1.362680 |
| N8 | H44 | 1.007999 |
| N9 | C27 | 1.148866 |
| C10 | C11 | 1.544368 |
| C10 | H36 | 1.094550 |
| C10 | C12 | 1.523716 |
| C10 | C13 | 1.525579 |
| C11 | H37 | 1.093773 |
| C11 | C14 | 1.522153 |
| C12 | H38 | 1.090913 |
| C12 | H39 | 1.090481 |
| C12 | H40 | 1.091254 |
| C13 | H43 | 1.091649 |
| C13 | H42 | 1.090603 |
| C13 | H41 | 1.091336 |
| C15 | C18 | 1.404299 |
| C15 | C17 | 1.405284 |
| C16 | H45 | 1.092227 |
| C16 | C19 | 1.508898 |
| C16 | C27 | 1.466637 |
| C17 | C21 | 1.379148 |
| C18 | H46 | 1.081116 |
| C18 | C22 | 1.379797 |
| C19 | C24 | 1.387755 |
| C19 | C23 | 1.391701 |
| C20 | C22 | 1.390170 |
| C20 | C25 | 1.489945 |
| C20 | C21 | 1.387730 |
| C21 | H47 | 1.081435 |
| C22 | H48 | 1.082522 |
| C23 | H49 | 1.083965 |
| C23 | C26 | 1.383877 |
| C24 | H50 | 1.081735 |
| C24 | C28 | 1.388450 |
| C26 | C29 | 1.390518 |
| C28 | H51 | 1.081879 |
| C28 | C29 | 1.384557 |
| C29 | H52 | 1.082502 |
| C30 | C32 | 1.388370 |
| C30 | C31 | 1.389769 |
| C31 | H53 | 1.082655 |
| C31 | C33 | 1.387940 |
| C32 | H54 | 1.081442 |
| C32 | C34 | 1.386628 |
| C33 | C35 | 1.387744 |
| C33 | H55 | 1.082333 |
| C34 | C35 | 1.387965 |
| C34 | H56 | 1.082379 |
| C35 | H57 | 1.081879 |
Solvation input
| CPCM Dielectric | -0.03688377Eh |
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 | -2099.13016998 | Eh |
| Nuclear Repulsion | 4080.12637929 | Eh |
| Electronic Energy | -6179.25654927 | Eh |
| One Electron Energy | -10994.90181693 | Eh |
| Two Electron Energy | 4815.64526767 | Eh |
| Potential Energy | -4190.93364444 | Eh |
| Kinetic Energy | 2091.80347446 | Eh |
| Virial Ratio | 2.00350257 | |
| Dispersion correction | -0.038614318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.74937 | -30.52938 | 0.21999 |
| y | -12.63183 | 13.45641 | 0.82458 |
| z | 1.19811 | -1.90230 | -0.70420 |
| μ [Debye] | 2.81236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13016998 | Eh |
| Final Single Point Energy | -2099.16878429 | |
| CPCM Dielectric | -0.03688377 | Eh |
| Nuclear Repulsion | 4080.12637929 | Eh |
| Dispersion correction | -0.038614318 | Eh |
Report data
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