GENERAL INFO
| Title: | Fluvalinate-tau_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412249 |
| 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 | 1.734969 |
| F2 | C25 | 1.337182 |
| F3 | C25 | 1.339108 |
| F4 | C25 | 1.337841 |
| O5 | C16 | 1.432525 |
| O5 | C14 | 1.340212 |
| O6 | C14 | 1.196473 |
| O7 | C30 | 1.368993 |
| O7 | C26 | 1.354667 |
| N8 | C15 | 1.370640 |
| N8 | C11 | 1.435264 |
| N8 | H44 | 1.007667 |
| N9 | C27 | 1.148239 |
| C10 | H36 | 1.094713 |
| C10 | C12 | 1.526544 |
| C10 | C13 | 1.525549 |
| C10 | C11 | 1.542070 |
| C11 | H37 | 1.093967 |
| C11 | C14 | 1.526886 |
| C12 | H40 | 1.092327 |
| C12 | H39 | 1.089808 |
| C12 | H38 | 1.088883 |
| C13 | H41 | 1.090056 |
| C13 | H43 | 1.090540 |
| C13 | H42 | 1.090072 |
| C15 | C18 | 1.398313 |
| C15 | C17 | 1.405595 |
| C16 | C19 | 1.509510 |
| C16 | C27 | 1.462462 |
| C16 | H45 | 1.094063 |
| C17 | C21 | 1.376891 |
| C18 | H46 | 1.080862 |
| C18 | C22 | 1.382584 |
| C19 | C24 | 1.390408 |
| C19 | C23 | 1.386670 |
| C20 | C22 | 1.384095 |
| C20 | C25 | 1.493392 |
| C20 | C21 | 1.390415 |
| C21 | H47 | 1.081952 |
| C22 | H48 | 1.079947 |
| C23 | C26 | 1.390407 |
| C23 | H49 | 1.081953 |
| C24 | C28 | 1.385094 |
| C24 | H50 | 1.082768 |
| C26 | C29 | 1.388458 |
| C28 | H51 | 1.081874 |
| C28 | C29 | 1.385977 |
| C29 | H52 | 1.082017 |
| C30 | C31 | 1.387376 |
| C30 | C32 | 1.388238 |
| C31 | H53 | 1.082090 |
| C31 | C33 | 1.385948 |
| C32 | H54 | 1.081057 |
| C32 | C34 | 1.385944 |
| C33 | H55 | 1.081931 |
| C33 | C35 | 1.387182 |
| C34 | H56 | 1.082231 |
| C34 | C35 | 1.386716 |
| C35 | H57 | 1.081440 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10341500 | Eh |
| Nuclear Repulsion | 4156.69320769 | Eh |
| Electronic Energy | -6255.79662270 | Eh |
| One Electron Energy | -11147.27962503 | Eh |
| Two Electron Energy | 4891.48300234 | Eh |
| Potential Energy | -4190.97793249 | Eh |
| Kinetic Energy | 2091.87451749 | Eh |
| Virial Ratio | 2.00345570 | |
| Dispersion correction | -0.040802067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.79629 | -33.10567 | 0.69062 |
| y | -0.81282 | 1.75398 | 0.94116 |
| z | -16.74076 | 16.20076 | -0.54000 |
| μ [Debye] | 3.26928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.103415 | Eh |
| Final Single Point Energy | -2099.14421707 | |
| Nuclear Repulsion | 4156.69320769 | Eh |
| Dispersion correction | -0.040802067 | Eh |
Report data
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