GENERAL INFO
| Title: | Cyflumetofen_CONF177_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347708 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.332055 |
| F2 | C27 | 1.338651 |
| F3 | C27 | 1.334860 |
| O4 | C21 | 1.319770 |
| O4 | C28 | 1.426314 |
| O5 | C20 | 1.196899 |
| O6 | C21 | 1.190871 |
| O7 | C32 | 1.403159 |
| O7 | C31 | 1.394694 |
| N8 | C23 | 1.148999 |
| C9 | C12 | 1.534463 |
| C9 | C10 | 1.523738 |
| C9 | C13 | 1.534429 |
| C9 | C11 | 1.528404 |
| C10 | C16 | 1.396071 |
| C10 | C17 | 1.389004 |
| C11 | H33 | 1.091237 |
| C11 | H34 | 1.090862 |
| C11 | H35 | 1.091343 |
| C12 | H36 | 1.090263 |
| C12 | H38 | 1.091820 |
| C12 | H37 | 1.090707 |
| C13 | H40 | 1.090225 |
| C13 | H41 | 1.091759 |
| C13 | H39 | 1.090914 |
| C14 | C15 | 1.522988 |
| C14 | C20 | 1.558043 |
| C14 | C23 | 1.460128 |
| C14 | C21 | 1.547181 |
| C15 | C19 | 1.386032 |
| C15 | C18 | 1.392696 |
| C16 | H42 | 1.082658 |
| C16 | C18 | 1.380593 |
| C17 | H43 | 1.080976 |
| C17 | C19 | 1.389410 |
| C18 | H44 | 1.080697 |
| C19 | H45 | 1.082570 |
| C20 | C22 | 1.493285 |
| C22 | C24 | 1.399997 |
| C22 | C25 | 1.390706 |
| C24 | C26 | 1.387324 |
| C24 | C27 | 1.508368 |
| C25 | C29 | 1.384206 |
| C25 | H46 | 1.081422 |
| C26 | C30 | 1.385980 |
| C26 | H47 | 1.080227 |
| C28 | H48 | 1.090997 |
| C28 | C31 | 1.519079 |
| C28 | H49 | 1.090282 |
| C29 | C30 | 1.382281 |
| C29 | H50 | 1.081287 |
| C30 | H51 | 1.081410 |
| C31 | H53 | 1.101090 |
| C31 | H52 | 1.092428 |
| C32 | H56 | 1.097521 |
| C32 | H54 | 1.094398 |
| C32 | H55 | 1.088698 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33323005 | Eh |
| Nuclear Repulsion | 3395.06159392 | Eh |
| Electronic Energy | -4979.39482396 | Eh |
| One Electron Energy | -8920.25780035 | Eh |
| Two Electron Energy | 3940.86297638 | Eh |
| Potential Energy | -3162.29794665 | Eh |
| Kinetic Energy | 1577.96471661 | Eh |
| Virial Ratio | 2.00403590 | |
| Dispersion correction | -0.031904399 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.81218 | -56.98506 | 0.82712 |
| y | -21.91555 | 22.04258 | 0.12703 |
| z | -3.30438 | 3.78177 | 0.47739 |
| μ [Debye] | 2.44880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33323005 | Eh |
| Final Single Point Energy | -1584.36513445 | |
| Nuclear Repulsion | 3395.06159392 | Eh |
| Dispersion correction | -0.031904399 | Eh |
Report data
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