GENERAL INFO
| Title: | Cyflumetofen_CONF406_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347674 |
| 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 | 1.334466 |
| F2 | C27 | 1.335851 |
| F3 | C27 | 1.337106 |
| O4 | C28 | 1.428181 |
| O4 | C21 | 1.321055 |
| O5 | C20 | 1.196240 |
| O6 | C21 | 1.188645 |
| O7 | C31 | 1.392986 |
| O7 | C32 | 1.398919 |
| N8 | C23 | 1.149060 |
| C9 | C11 | 1.534181 |
| C9 | C13 | 1.528589 |
| C9 | C12 | 1.534314 |
| C9 | C10 | 1.524099 |
| C10 | C17 | 1.394047 |
| C10 | C16 | 1.391356 |
| C11 | H33 | 1.090413 |
| C11 | H34 | 1.091720 |
| C11 | H35 | 1.091068 |
| C12 | H38 | 1.091885 |
| C12 | H37 | 1.090429 |
| C12 | H36 | 1.090625 |
| C13 | H40 | 1.091079 |
| C13 | H41 | 1.090794 |
| C13 | H39 | 1.091373 |
| C14 | C15 | 1.522683 |
| C14 | C20 | 1.553997 |
| C14 | C23 | 1.459294 |
| C14 | C21 | 1.550494 |
| C15 | C18 | 1.388626 |
| C15 | C19 | 1.389659 |
| C16 | H42 | 1.080666 |
| C16 | C18 | 1.385794 |
| C17 | H43 | 1.082895 |
| C17 | C19 | 1.384177 |
| C18 | H44 | 1.081449 |
| C19 | H45 | 1.082321 |
| C20 | C22 | 1.499468 |
| C22 | C25 | 1.389841 |
| C22 | C24 | 1.398046 |
| C24 | C26 | 1.386905 |
| C24 | C27 | 1.504521 |
| C25 | H46 | 1.080928 |
| C25 | C29 | 1.385749 |
| C26 | H47 | 1.080486 |
| C26 | C30 | 1.385940 |
| C28 | H48 | 1.089827 |
| C28 | C31 | 1.510653 |
| C28 | H49 | 1.091138 |
| C29 | C30 | 1.382483 |
| C29 | H50 | 1.081426 |
| C30 | H51 | 1.081302 |
| C31 | H53 | 1.099768 |
| C31 | H52 | 1.101633 |
| C32 | H54 | 1.097725 |
| C32 | H55 | 1.096101 |
| C32 | H56 | 1.088730 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33259815 | Eh |
| Nuclear Repulsion | 3442.74231955 | Eh |
| Electronic Energy | -5027.07491771 | Eh |
| One Electron Energy | -9015.63160987 | Eh |
| Two Electron Energy | 3988.55669216 | Eh |
| Potential Energy | -3162.30001375 | Eh |
| Kinetic Energy | 1577.96741559 | Eh |
| Virial Ratio | 2.00403379 | |
| Dispersion correction | -0.033170294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.21415 | -54.60439 | 0.60976 |
| y | 2.47540 | -1.31757 | 1.15783 |
| z | -7.79058 | 8.11515 | 0.32457 |
| μ [Debye] | 3.42693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33259815 | Eh |
| Final Single Point Energy | -1584.36576845 | |
| Nuclear Repulsion | 3442.74231955 | Eh |
| Dispersion correction | -0.033170294 | Eh |
Report data
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