GENERAL INFO
| Title: | Fluvalinate-tau_CONF143_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419038 |
| 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 | 1.734411 |
| F2 | C25 | 1.335901 |
| F3 | C25 | 1.343990 |
| F4 | C25 | 1.341633 |
| O5 | C14 | 1.336530 |
| O5 | C16 | 1.417805 |
| O6 | C14 | 1.199691 |
| O7 | C26 | 1.362920 |
| O7 | C30 | 1.372005 |
| N8 | C11 | 1.445716 |
| N8 | C15 | 1.369035 |
| N8 | H44 | 1.010685 |
| N9 | C27 | 1.148617 |
| C10 | C13 | 1.523448 |
| C10 | C12 | 1.524465 |
| C10 | C11 | 1.538781 |
| C10 | H36 | 1.096712 |
| C11 | H37 | 1.093669 |
| C11 | C14 | 1.525327 |
| C12 | H39 | 1.090041 |
| C12 | H40 | 1.090760 |
| C12 | H38 | 1.092250 |
| C13 | H42 | 1.090498 |
| C13 | H41 | 1.091932 |
| C13 | H43 | 1.091391 |
| C15 | C17 | 1.405700 |
| C15 | C18 | 1.399618 |
| C16 | C27 | 1.469266 |
| C16 | H45 | 1.093969 |
| C16 | C19 | 1.509058 |
| C17 | C21 | 1.377269 |
| C18 | H46 | 1.081199 |
| C18 | C22 | 1.381631 |
| C19 | C24 | 1.386822 |
| C19 | C23 | 1.389038 |
| C20 | C22 | 1.386883 |
| C20 | C25 | 1.490619 |
| C20 | C21 | 1.390317 |
| C21 | H47 | 1.082728 |
| C22 | H48 | 1.081318 |
| C23 | H49 | 1.082919 |
| C23 | C26 | 1.386546 |
| C24 | H50 | 1.082602 |
| C24 | C28 | 1.388543 |
| C26 | C29 | 1.389498 |
| C28 | H51 | 1.081897 |
| C28 | C29 | 1.385146 |
| C29 | H52 | 1.082714 |
| C30 | C32 | 1.390279 |
| C30 | C31 | 1.386418 |
| C31 | H53 | 1.082863 |
| C31 | C33 | 1.388405 |
| C32 | H54 | 1.083035 |
| C32 | C34 | 1.386993 |
| C33 | C35 | 1.387513 |
| C33 | H55 | 1.082444 |
| C34 | H56 | 1.082744 |
| C34 | C35 | 1.388793 |
| C35 | H57 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03825554Eh |
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 | -2099.13073189 | Eh |
| Nuclear Repulsion | 4076.62476489 | Eh |
| Electronic Energy | -6175.75549678 | Eh |
| One Electron Energy | -10987.94415316 | Eh |
| Two Electron Energy | 4812.18865638 | Eh |
| Potential Energy | -4190.93955024 | Eh |
| Kinetic Energy | 2091.80881834 | Eh |
| Virial Ratio | 2.00350028 | |
| Dispersion correction | -0.037978528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.49504 | -29.59880 | 1.89624 |
| y | -7.39585 | 6.79030 | -0.60555 |
| z | -44.28366 | 40.77313 | -3.51053 |
| μ [Debye] | 10.25774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13073189 | Eh |
| Final Single Point Energy | -2099.16871042 | |
| CPCM Dielectric | -0.03825554 | Eh |
| Nuclear Repulsion | 4076.62476489 | Eh |
| Dispersion correction | -0.037978528 | Eh |
Report data
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