GENERAL INFO
| Title: | Cyflumetofen_CONF414_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347672 |
| 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 | 1.334490 |
| F2 | C27 | 1.335509 |
| F3 | C27 | 1.337451 |
| O4 | C28 | 1.428524 |
| O4 | C21 | 1.320822 |
| O5 | C20 | 1.195900 |
| O6 | C21 | 1.188941 |
| O7 | C31 | 1.392652 |
| O7 | C32 | 1.398734 |
| N8 | C23 | 1.148930 |
| C9 | C10 | 1.523652 |
| C9 | C11 | 1.528749 |
| C9 | C13 | 1.534446 |
| C9 | C12 | 1.534747 |
| C10 | C16 | 1.396337 |
| C10 | C17 | 1.389133 |
| C11 | H35 | 1.091431 |
| C11 | H34 | 1.090916 |
| C11 | H33 | 1.091120 |
| C12 | H37 | 1.090655 |
| C12 | H38 | 1.091943 |
| C12 | H36 | 1.090406 |
| C13 | H40 | 1.090071 |
| C13 | H41 | 1.091709 |
| C13 | H39 | 1.090964 |
| C14 | C15 | 1.522068 |
| C14 | C20 | 1.555559 |
| C14 | C23 | 1.459033 |
| C14 | C21 | 1.550023 |
| C15 | C19 | 1.385470 |
| C15 | C18 | 1.393263 |
| C16 | H42 | 1.082631 |
| C16 | C18 | 1.380505 |
| C17 | H43 | 1.080983 |
| C17 | C19 | 1.389655 |
| C18 | H44 | 1.081194 |
| C19 | H45 | 1.082408 |
| C20 | C22 | 1.500112 |
| C22 | C25 | 1.389914 |
| C22 | C24 | 1.397894 |
| C24 | C26 | 1.386852 |
| C24 | C27 | 1.504353 |
| C25 | H46 | 1.080829 |
| C25 | C29 | 1.385918 |
| C26 | H47 | 1.080537 |
| C26 | C30 | 1.386015 |
| C28 | H48 | 1.089764 |
| C28 | C31 | 1.510381 |
| C28 | H49 | 1.090897 |
| C29 | C30 | 1.382369 |
| C29 | H50 | 1.081473 |
| C30 | H51 | 1.081300 |
| C31 | H53 | 1.099846 |
| C31 | H52 | 1.101674 |
| C32 | H54 | 1.097681 |
| C32 | H55 | 1.096113 |
| C32 | H56 | 1.088583 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33270746 | Eh |
| Nuclear Repulsion | 3445.25752543 | Eh |
| Electronic Energy | -5029.59023289 | Eh |
| One Electron Energy | -9020.65205850 | Eh |
| Two Electron Energy | 3991.06182561 | Eh |
| Potential Energy | -3162.29880209 | Eh |
| Kinetic Energy | 1577.96609463 | Eh |
| Virial Ratio | 2.00403470 | |
| Dispersion correction | -0.033243834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.91353 | -54.29194 | 0.62159 |
| y | 2.64689 | -1.49300 | 1.15389 |
| z | -7.46343 | 7.77062 | 0.30718 |
| μ [Debye] | 3.42171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33270746 | Eh |
| Final Single Point Energy | -1584.36595129 | |
| Nuclear Repulsion | 3445.25752543 | Eh |
| Dispersion correction | -0.033243834 | Eh |
Report data
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