GENERAL INFO
| Title: | Fluvalinate-tau_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412203 |
| 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 | 1.737034 |
| F2 | C25 | 1.337200 |
| F3 | C25 | 1.343119 |
| F4 | C25 | 1.343377 |
| O5 | C14 | 1.336770 |
| O5 | C16 | 1.431892 |
| O6 | C14 | 1.200080 |
| O7 | C26 | 1.366207 |
| O7 | C30 | 1.367618 |
| N8 | C15 | 1.364702 |
| N8 | C11 | 1.439513 |
| N8 | H44 | 1.008469 |
| N9 | C27 | 1.148206 |
| C10 | H36 | 1.094551 |
| C10 | C13 | 1.525751 |
| C10 | C12 | 1.524178 |
| C10 | C11 | 1.544282 |
| C11 | H37 | 1.093326 |
| C11 | C14 | 1.524410 |
| C12 | H39 | 1.091037 |
| C12 | H40 | 1.090603 |
| C12 | H38 | 1.091384 |
| C13 | H41 | 1.091382 |
| C13 | H43 | 1.091500 |
| C13 | H42 | 1.090611 |
| C15 | C18 | 1.401641 |
| C15 | C17 | 1.407362 |
| C16 | H45 | 1.094090 |
| C16 | C27 | 1.462925 |
| C16 | C19 | 1.509014 |
| C17 | C21 | 1.377766 |
| C18 | H46 | 1.081399 |
| C18 | C22 | 1.382010 |
| C19 | C24 | 1.391904 |
| C19 | C23 | 1.386643 |
| C20 | C22 | 1.387281 |
| C20 | C25 | 1.490596 |
| C20 | C21 | 1.391262 |
| C21 | H47 | 1.082813 |
| C22 | H48 | 1.080900 |
| C23 | H49 | 1.083039 |
| C23 | C26 | 1.389001 |
| C24 | H50 | 1.083646 |
| C24 | C28 | 1.384436 |
| C26 | C29 | 1.385367 |
| C28 | H51 | 1.081918 |
| C28 | C29 | 1.388250 |
| C29 | H52 | 1.082789 |
| C30 | C31 | 1.390529 |
| C30 | C32 | 1.390166 |
| C31 | H53 | 1.083207 |
| C31 | C33 | 1.385636 |
| C32 | C34 | 1.389194 |
| C32 | H54 | 1.082196 |
| C33 | H55 | 1.082507 |
| C33 | C35 | 1.389284 |
| C34 | H56 | 1.082624 |
| C34 | C35 | 1.386713 |
| C35 | H57 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03651562Eh |
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 | -2099.13155495 | Eh |
| Nuclear Repulsion | 4136.05380806 | Eh |
| Electronic Energy | -6235.18536301 | Eh |
| One Electron Energy | -11106.22362915 | Eh |
| Two Electron Energy | 4871.03826614 | Eh |
| Potential Energy | -4190.89700022 | Eh |
| Kinetic Energy | 2091.76544527 | Eh |
| Virial Ratio | 2.00352148 | |
| Dispersion correction | -0.040414831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.75141 | -34.42894 | 1.32247 |
| y | -4.63716 | 5.87627 | 1.23911 |
| z | -16.02704 | 15.62055 | -0.40649 |
| μ [Debye] | 4.72087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13155495 | Eh |
| Final Single Point Energy | -2099.17196978 | |
| CPCM Dielectric | -0.03651562 | Eh |
| Nuclear Repulsion | 4136.05380806 | Eh |
| Dispersion correction | -0.040414831 | Eh |
Report data
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