GENERAL INFO
| Title: | Cyflumetofen_CONF490_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347656 |
| 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 | 1.335211 |
| F2 | C27 | 1.337558 |
| F3 | C27 | 1.335566 |
| O4 | C28 | 1.427919 |
| O4 | C21 | 1.320787 |
| O5 | C20 | 1.195626 |
| O6 | C21 | 1.189157 |
| O7 | C31 | 1.392830 |
| O7 | C32 | 1.399323 |
| N8 | C23 | 1.148987 |
| C9 | C11 | 1.534633 |
| C9 | C10 | 1.523663 |
| C9 | C12 | 1.528371 |
| C9 | C13 | 1.534417 |
| C10 | C17 | 1.389144 |
| C10 | C16 | 1.396493 |
| C11 | H35 | 1.090374 |
| C11 | H34 | 1.091727 |
| C11 | H33 | 1.091074 |
| C12 | H36 | 1.091227 |
| C12 | H37 | 1.091520 |
| C12 | H38 | 1.090940 |
| C13 | H39 | 1.090349 |
| C13 | H40 | 1.090731 |
| C13 | H41 | 1.091881 |
| C14 | C15 | 1.521931 |
| C14 | C20 | 1.554933 |
| C14 | C23 | 1.459068 |
| C14 | C21 | 1.549233 |
| C15 | C19 | 1.385444 |
| C15 | C18 | 1.393487 |
| C16 | H42 | 1.082754 |
| C16 | C18 | 1.380443 |
| C17 | H43 | 1.080924 |
| C17 | C19 | 1.389516 |
| C18 | H44 | 1.081097 |
| C19 | H45 | 1.082340 |
| C20 | C22 | 1.500092 |
| C22 | C25 | 1.389680 |
| C22 | C24 | 1.397477 |
| C24 | C26 | 1.386745 |
| C24 | C27 | 1.503554 |
| C25 | H46 | 1.080909 |
| C25 | C29 | 1.386057 |
| C26 | H47 | 1.080567 |
| C26 | C30 | 1.386157 |
| C28 | H48 | 1.089973 |
| C28 | C31 | 1.510420 |
| C28 | H49 | 1.090840 |
| C29 | C30 | 1.382615 |
| C29 | H50 | 1.081571 |
| C30 | H51 | 1.081392 |
| C31 | H53 | 1.099937 |
| C31 | H52 | 1.101669 |
| C32 | H54 | 1.097795 |
| C32 | H56 | 1.088696 |
| C32 | H55 | 1.096164 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33250912 | Eh |
| Nuclear Repulsion | 3453.44685403 | Eh |
| Electronic Energy | -5037.77936315 | Eh |
| One Electron Energy | -9037.02669145 | Eh |
| Two Electron Energy | 3999.24732830 | Eh |
| Potential Energy | -3162.29994006 | Eh |
| Kinetic Energy | 1577.96743094 | Eh |
| Virial Ratio | 2.00403372 | |
| Dispersion correction | -0.033524172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.32785 | -53.70523 | 0.62262 |
| y | 2.65076 | -1.51838 | 1.13238 |
| z | -5.33998 | 5.76428 | 0.42430 |
| μ [Debye] | 3.45719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33250912 | Eh |
| Final Single Point Energy | -1584.36603329 | |
| Nuclear Repulsion | 3453.44685403 | Eh |
| Dispersion correction | -0.033524172 | Eh |
Report data
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