GENERAL INFO
| Title: | Cyflumetofen_CONF62_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347629 |
| 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 | 1.337638 |
| F2 | C27 | 1.330746 |
| F3 | C27 | 1.340019 |
| O4 | C21 | 1.319463 |
| O4 | C28 | 1.429171 |
| O5 | C20 | 1.192977 |
| O6 | C21 | 1.194455 |
| O7 | C31 | 1.395279 |
| O7 | C32 | 1.400190 |
| N8 | C23 | 1.149004 |
| C9 | C10 | 1.523785 |
| C9 | C13 | 1.528420 |
| C9 | C11 | 1.535024 |
| C9 | C12 | 1.534321 |
| C10 | C16 | 1.390918 |
| C10 | C17 | 1.393388 |
| C11 | H34 | 1.090677 |
| C11 | H33 | 1.091761 |
| C11 | H35 | 1.090131 |
| C12 | H37 | 1.091854 |
| C12 | H36 | 1.090396 |
| C12 | H38 | 1.090942 |
| C13 | H40 | 1.090847 |
| C13 | H41 | 1.091274 |
| C13 | H39 | 1.091304 |
| C14 | C21 | 1.532589 |
| C14 | C23 | 1.460511 |
| C14 | C15 | 1.528778 |
| C14 | C20 | 1.567113 |
| C15 | C19 | 1.390419 |
| C15 | C18 | 1.387529 |
| C16 | C18 | 1.386784 |
| C16 | H42 | 1.080837 |
| C17 | H43 | 1.082738 |
| C17 | C19 | 1.382872 |
| C18 | H44 | 1.079024 |
| C19 | H45 | 1.082186 |
| C20 | C22 | 1.498735 |
| C22 | C24 | 1.401294 |
| C22 | C25 | 1.390884 |
| C24 | C27 | 1.506514 |
| C24 | C26 | 1.385908 |
| C25 | C29 | 1.385722 |
| C25 | H46 | 1.080996 |
| C26 | H47 | 1.079925 |
| C26 | C30 | 1.386162 |
| C28 | C31 | 1.504978 |
| C28 | H49 | 1.092637 |
| C28 | H48 | 1.092161 |
| C29 | H50 | 1.081260 |
| C29 | C30 | 1.380826 |
| C30 | H51 | 1.081326 |
| C31 | H52 | 1.100269 |
| C31 | H53 | 1.101294 |
| C32 | H55 | 1.096696 |
| C32 | H54 | 1.088193 |
| C32 | H56 | 1.097887 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33228023 | Eh |
| Nuclear Repulsion | 3476.89823027 | Eh |
| Electronic Energy | -5061.23051050 | Eh |
| One Electron Energy | -9083.40977843 | Eh |
| Two Electron Energy | 4022.17926793 | Eh |
| Potential Energy | -3162.29674423 | Eh |
| Kinetic Energy | 1577.96446399 | Eh |
| Virial Ratio | 2.00403546 | |
| Dispersion correction | -0.034244576 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.91450 | -40.61277 | -0.69828 |
| y | -9.25728 | 9.21305 | -0.04423 |
| z | -22.34561 | 20.10213 | -2.24347 |
| μ [Debye] | 5.97334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33228023 | Eh |
| Final Single Point Energy | -1584.36652481 | |
| Nuclear Repulsion | 3476.89823027 | Eh |
| Dispersion correction | -0.034244576 | Eh |
Report data
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