GENERAL INFO
| Title: | Cyflumetofen_CONF671_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347616 |
| 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 | 1.334722 |
| F2 | C27 | 1.331516 |
| F3 | C27 | 1.338119 |
| O4 | C21 | 1.318041 |
| O4 | C28 | 1.428760 |
| O5 | C20 | 1.195273 |
| O6 | C21 | 1.192296 |
| O7 | C32 | 1.399058 |
| O7 | C31 | 1.392792 |
| N8 | C23 | 1.148774 |
| C9 | C10 | 1.524034 |
| C9 | C12 | 1.534314 |
| C9 | C11 | 1.534684 |
| C9 | C13 | 1.528326 |
| C10 | C16 | 1.396217 |
| C10 | C17 | 1.389208 |
| C11 | H35 | 1.090693 |
| C11 | H33 | 1.090304 |
| C11 | H34 | 1.091729 |
| C12 | H37 | 1.090343 |
| C12 | H38 | 1.091702 |
| C12 | H36 | 1.090829 |
| C13 | H40 | 1.091197 |
| C13 | H39 | 1.090801 |
| C13 | H41 | 1.091378 |
| C14 | C21 | 1.544775 |
| C14 | C15 | 1.523875 |
| C14 | C23 | 1.459540 |
| C14 | C20 | 1.558912 |
| C15 | C19 | 1.385978 |
| C15 | C18 | 1.392989 |
| C16 | H42 | 1.082693 |
| C16 | C18 | 1.381213 |
| C17 | H43 | 1.080927 |
| C17 | C19 | 1.389016 |
| C18 | H44 | 1.080959 |
| C19 | H45 | 1.082273 |
| C20 | C22 | 1.496686 |
| C22 | C24 | 1.398501 |
| C22 | C25 | 1.390421 |
| C24 | C26 | 1.386963 |
| C24 | C27 | 1.506709 |
| C25 | C29 | 1.384972 |
| C25 | H46 | 1.081015 |
| C26 | C30 | 1.386006 |
| C26 | H47 | 1.080398 |
| C28 | H48 | 1.089532 |
| C28 | C31 | 1.519520 |
| C28 | H49 | 1.092133 |
| C29 | C30 | 1.382622 |
| C29 | H50 | 1.081393 |
| C30 | H51 | 1.081392 |
| C31 | H53 | 1.102660 |
| C31 | H52 | 1.091043 |
| C32 | H56 | 1.088752 |
| C32 | H54 | 1.098609 |
| C32 | H55 | 1.095868 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33167427 | Eh |
| Nuclear Repulsion | 3427.15534063 | Eh |
| Electronic Energy | -5011.48701490 | Eh |
| One Electron Energy | -8984.42607185 | Eh |
| Two Electron Energy | 3972.93905694 | Eh |
| Potential Energy | -3162.29939685 | Eh |
| Kinetic Energy | 1577.96772257 | Eh |
| Virial Ratio | 2.00403300 | |
| Dispersion correction | -0.032770748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.22773 | -51.31367 | 0.91407 |
| y | -6.29979 | 6.49114 | 0.19135 |
| z | -1.73661 | 2.37097 | 0.63436 |
| μ [Debye] | 2.86958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33167427 | Eh |
| Final Single Point Energy | -1584.36444502 | |
| Nuclear Repulsion | 3427.15534063 | Eh |
| Dispersion correction | -0.032770748 | Eh |
Report data
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