GENERAL INFO
| Title: | Cyflumetofen_CONF746_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347607 |
| 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 | 1.332484 |
| F2 | C27 | 1.338512 |
| F3 | C27 | 1.333831 |
| O4 | C28 | 1.428322 |
| O4 | C21 | 1.317316 |
| O5 | C20 | 1.197157 |
| O6 | C21 | 1.192208 |
| O7 | C32 | 1.397845 |
| O7 | C31 | 1.393866 |
| N8 | C23 | 1.149008 |
| C9 | C12 | 1.534561 |
| C9 | C10 | 1.523870 |
| C9 | C13 | 1.534327 |
| C9 | C11 | 1.528463 |
| C10 | C16 | 1.396144 |
| C10 | C17 | 1.388896 |
| C11 | H34 | 1.091197 |
| C11 | H35 | 1.090829 |
| C11 | H33 | 1.091401 |
| C12 | H36 | 1.090319 |
| C12 | H38 | 1.091842 |
| C12 | H37 | 1.090710 |
| C13 | H40 | 1.090144 |
| C13 | H41 | 1.091700 |
| C13 | H39 | 1.090885 |
| C14 | C15 | 1.523172 |
| C14 | C21 | 1.548349 |
| C14 | C23 | 1.460078 |
| C14 | C20 | 1.557901 |
| C15 | C19 | 1.386041 |
| C15 | C18 | 1.392800 |
| C16 | H42 | 1.082596 |
| C16 | C18 | 1.380463 |
| C17 | H43 | 1.080991 |
| C17 | C19 | 1.389549 |
| C18 | H44 | 1.080717 |
| C19 | H45 | 1.082624 |
| C20 | C22 | 1.492990 |
| C22 | C25 | 1.390715 |
| C22 | C24 | 1.400458 |
| C24 | C26 | 1.387061 |
| C24 | C27 | 1.508122 |
| C25 | C29 | 1.384448 |
| C25 | H46 | 1.081389 |
| C26 | H47 | 1.080252 |
| C26 | C30 | 1.386067 |
| C28 | C31 | 1.510328 |
| C28 | H48 | 1.091035 |
| C28 | H49 | 1.088942 |
| C29 | H50 | 1.081265 |
| C29 | C30 | 1.382225 |
| C30 | H51 | 1.081424 |
| C31 | H53 | 1.099760 |
| C31 | H52 | 1.102109 |
| C32 | H54 | 1.097384 |
| C32 | H55 | 1.088717 |
| C32 | H56 | 1.098008 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33382889 | Eh |
| Nuclear Repulsion | 3372.59748766 | Eh |
| Electronic Energy | -4956.93131655 | Eh |
| One Electron Energy | -8875.29602201 | Eh |
| Two Electron Energy | 3918.36470546 | Eh |
| Potential Energy | -3162.29821525 | Eh |
| Kinetic Energy | 1577.96438636 | Eh |
| Virial Ratio | 2.00403649 | |
| Dispersion correction | -0.030927441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.98514 | -53.97009 | 1.01505 |
| y | -23.48766 | 23.33793 | -0.14973 |
| z | 0.28629 | 0.40740 | 0.69369 |
| μ [Debye] | 3.14808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33382889 | Eh |
| Final Single Point Energy | -1584.36475633 | |
| Nuclear Repulsion | 3372.59748766 | Eh |
| Dispersion correction | -0.030927441 | Eh |
Report data
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