GENERAL INFO
| Title: | Fluvalinate-tau_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412237 |
| 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 | 1.733219 |
| F2 | C25 | 1.338824 |
| F3 | C25 | 1.343558 |
| F4 | C25 | 1.336369 |
| O5 | C16 | 1.430647 |
| O5 | C14 | 1.340518 |
| O6 | C14 | 1.196022 |
| O7 | C30 | 1.372686 |
| O7 | C26 | 1.353585 |
| N8 | H44 | 1.007942 |
| N8 | C11 | 1.435490 |
| N8 | C15 | 1.366590 |
| N9 | C27 | 1.148471 |
| C10 | C13 | 1.525440 |
| C10 | H36 | 1.096723 |
| C10 | C12 | 1.525299 |
| C10 | C11 | 1.539094 |
| C11 | H37 | 1.094738 |
| C11 | C14 | 1.526601 |
| C12 | H40 | 1.088681 |
| C12 | H39 | 1.091829 |
| C12 | H38 | 1.090155 |
| C13 | H41 | 1.091366 |
| C13 | H42 | 1.089745 |
| C13 | H43 | 1.090153 |
| C15 | C18 | 1.398957 |
| C15 | C17 | 1.405546 |
| C16 | C19 | 1.507785 |
| C16 | H45 | 1.093889 |
| C16 | C27 | 1.462884 |
| C17 | C21 | 1.376314 |
| C18 | H46 | 1.080283 |
| C18 | C22 | 1.381974 |
| C19 | C24 | 1.392213 |
| C19 | C23 | 1.383502 |
| C20 | C22 | 1.386006 |
| C20 | C25 | 1.492463 |
| C20 | C21 | 1.390684 |
| C21 | H47 | 1.081557 |
| C22 | H48 | 1.080776 |
| C23 | H49 | 1.082493 |
| C23 | C26 | 1.392244 |
| C24 | H50 | 1.082552 |
| C24 | C28 | 1.382476 |
| C26 | C29 | 1.389192 |
| C28 | H51 | 1.081927 |
| C28 | C29 | 1.388460 |
| C29 | H52 | 1.081421 |
| C30 | C31 | 1.386081 |
| C30 | C32 | 1.384913 |
| C31 | H53 | 1.082008 |
| C31 | C33 | 1.386165 |
| C32 | H54 | 1.082196 |
| C32 | C34 | 1.387385 |
| C33 | C35 | 1.387656 |
| C33 | H55 | 1.081108 |
| C34 | C35 | 1.386955 |
| C34 | H56 | 1.081849 |
| C35 | H57 | 1.081586 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10586061 | Eh |
| Nuclear Repulsion | 4003.08682420 | Eh |
| Electronic Energy | -6102.19268481 | Eh |
| One Electron Energy | -10840.07593992 | Eh |
| Two Electron Energy | 4737.88325511 | Eh |
| Potential Energy | -4190.97489892 | Eh |
| Kinetic Energy | 2091.86903832 | Eh |
| Virial Ratio | 2.00345950 | |
| Dispersion correction | -0.036470907 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.05284 | -30.99803 | 0.05481 |
| y | -8.86906 | 9.41788 | 0.54883 |
| z | -0.92868 | 0.79291 | -0.13577 |
| μ [Debye] | 1.44380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10586061 | Eh |
| Final Single Point Energy | -2099.14233151 | |
| Nuclear Repulsion | 4003.0868242 | Eh |
| Dispersion correction | -0.036470907 | Eh |
Report data
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