GENERAL INFO
| Title: | Fluvalinate-tau_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419017 |
| 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 | 1.736771 |
| F2 | C25 | 1.336057 |
| F3 | C25 | 1.342124 |
| F4 | C25 | 1.344449 |
| O5 | C16 | 1.425594 |
| O5 | C14 | 1.335989 |
| O6 | C14 | 1.201046 |
| O7 | C30 | 1.367977 |
| O7 | C26 | 1.363364 |
| N8 | H44 | 1.009816 |
| N8 | C11 | 1.443718 |
| N8 | C15 | 1.361594 |
| N9 | C27 | 1.148501 |
| C10 | C12 | 1.523798 |
| C10 | H36 | 1.095594 |
| C10 | C11 | 1.532401 |
| C10 | C13 | 1.524548 |
| C11 | H37 | 1.090601 |
| C11 | C14 | 1.524126 |
| C12 | H38 | 1.092555 |
| C12 | H39 | 1.089670 |
| C12 | H40 | 1.090905 |
| C13 | H43 | 1.092270 |
| C13 | H41 | 1.090451 |
| C13 | H42 | 1.091497 |
| C15 | C17 | 1.406275 |
| C15 | C18 | 1.404716 |
| C16 | C19 | 1.510717 |
| C16 | C27 | 1.463505 |
| C16 | H45 | 1.094733 |
| C17 | C21 | 1.379202 |
| C18 | C22 | 1.378441 |
| C18 | H46 | 1.080450 |
| C19 | C23 | 1.389661 |
| C19 | C24 | 1.386170 |
| C20 | C25 | 1.488929 |
| C20 | C22 | 1.391018 |
| C20 | C21 | 1.386175 |
| C21 | H47 | 1.080987 |
| C22 | H48 | 1.082865 |
| C23 | H49 | 1.083452 |
| C23 | C26 | 1.384837 |
| C24 | H50 | 1.082477 |
| C24 | C28 | 1.388365 |
| C26 | C29 | 1.391293 |
| C28 | H51 | 1.081948 |
| C28 | C29 | 1.384975 |
| C29 | H52 | 1.082662 |
| C30 | C32 | 1.387748 |
| C30 | C31 | 1.389591 |
| C31 | H53 | 1.082378 |
| C31 | C33 | 1.387615 |
| C32 | C34 | 1.386700 |
| C32 | H54 | 1.082766 |
| C33 | H55 | 1.082509 |
| C33 | C35 | 1.388379 |
| C34 | H56 | 1.082435 |
| C34 | C35 | 1.388123 |
| C35 | H57 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.03642961Eh |
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 | -2099.13054591 | Eh |
| Nuclear Repulsion | 4126.89247928 | Eh |
| Electronic Energy | -6226.02302518 | Eh |
| One Electron Energy | -11088.44282185 | Eh |
| Two Electron Energy | 4862.41979667 | Eh |
| Potential Energy | -4190.94006674 | Eh |
| Kinetic Energy | 2091.80952083 | Eh |
| Virial Ratio | 2.00349985 | |
| Dispersion correction | -0.039580777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.73590 | -32.25749 | 1.47840 |
| y | 0.42883 | 0.13940 | 0.56823 |
| z | -12.28803 | 10.44870 | -1.83933 |
| μ [Debye] | 6.16965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13054591 | Eh |
| Final Single Point Energy | -2099.17012668 | |
| CPCM Dielectric | -0.03642961 | Eh |
| Nuclear Repulsion | 4126.89247928 | Eh |
| Dispersion correction | -0.039580777 | Eh |
Report data
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