GENERAL INFO
| Title: | Fluvalinate-tau_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412146 |
| 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 | 1.736556 |
| F2 | C25 | 1.344002 |
| F3 | C25 | 1.343392 |
| F4 | C25 | 1.337147 |
| O5 | C16 | 1.421847 |
| O5 | C14 | 1.330796 |
| O6 | C14 | 1.204091 |
| O7 | C30 | 1.370464 |
| O7 | C26 | 1.365976 |
| N8 | H44 | 1.008687 |
| N8 | C11 | 1.436636 |
| N8 | C15 | 1.362315 |
| N9 | C27 | 1.150309 |
| C10 | C11 | 1.543791 |
| C10 | H36 | 1.092435 |
| C10 | C13 | 1.522674 |
| C10 | C12 | 1.525870 |
| C11 | H37 | 1.094800 |
| C11 | C14 | 1.523131 |
| C12 | H38 | 1.092277 |
| C12 | H39 | 1.091437 |
| C12 | H40 | 1.090223 |
| C13 | H42 | 1.090360 |
| C13 | H41 | 1.090756 |
| C13 | H43 | 1.091064 |
| C15 | C18 | 1.404250 |
| C15 | C17 | 1.404992 |
| C16 | C27 | 1.468702 |
| C16 | H45 | 1.094064 |
| C16 | C19 | 1.507761 |
| C17 | C21 | 1.379699 |
| C18 | H46 | 1.081691 |
| C18 | C22 | 1.379400 |
| C19 | C24 | 1.385807 |
| C19 | C23 | 1.390698 |
| C20 | C22 | 1.391646 |
| C20 | C25 | 1.489715 |
| C20 | C21 | 1.386819 |
| C21 | H47 | 1.081292 |
| C22 | H48 | 1.082674 |
| C23 | C26 | 1.383175 |
| C23 | H49 | 1.084197 |
| C24 | H50 | 1.082219 |
| C24 | C28 | 1.390080 |
| C26 | C29 | 1.391826 |
| C28 | C29 | 1.384840 |
| C28 | H51 | 1.081826 |
| C29 | H52 | 1.082627 |
| C30 | C32 | 1.387548 |
| C30 | C31 | 1.389300 |
| C31 | H53 | 1.083033 |
| C31 | C33 | 1.388239 |
| C32 | H54 | 1.082641 |
| C32 | C34 | 1.387401 |
| C33 | C35 | 1.388670 |
| C33 | H55 | 1.082280 |
| C34 | C35 | 1.388693 |
| C34 | H56 | 1.082241 |
| C35 | H57 | 1.081824 |
Solvation input
| CPCM Dielectric | -0.04680140Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11895275 | Eh |
| Nuclear Repulsion | 4084.80135160 | Eh |
| Electronic Energy | -6183.92030435 | Eh |
| One Electron Energy | -11004.90843554 | Eh |
| Two Electron Energy | 4820.98813119 | Eh |
| Potential Energy | -4190.89142221 | Eh |
| Kinetic Energy | 2091.77246946 | Eh |
| Virial Ratio | 2.00351209 | |
| Dispersion correction | -0.037408310 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.56160 | -28.90387 | 1.65773 |
| y | -6.95152 | 6.85812 | -0.09339 |
| z | -11.16711 | 8.52748 | -2.63963 |
| μ [Debye] | 7.92636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11895275 | Eh |
| Final Single Point Energy | -2099.15636106 | |
| CPCM Dielectric | -0.0468014 | Eh |
| Nuclear Repulsion | 4084.8013516 | Eh |
| Dispersion correction | -0.037408310 | Eh |
Report data
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