GENERAL INFO
| Title: | Cyflumetofen_CONF675_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347615 |
| 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 | 1.335111 |
| F2 | C27 | 1.338105 |
| F3 | C27 | 1.336371 |
| O4 | C21 | 1.320075 |
| O4 | C28 | 1.427798 |
| O5 | C20 | 1.193160 |
| O6 | C21 | 1.195523 |
| O7 | C31 | 1.393492 |
| O7 | C32 | 1.403640 |
| N8 | C23 | 1.148515 |
| C9 | C12 | 1.528767 |
| C9 | C13 | 1.534341 |
| C9 | C11 | 1.534162 |
| C9 | C10 | 1.523460 |
| C10 | C16 | 1.390875 |
| C10 | C17 | 1.393476 |
| C11 | H33 | 1.089878 |
| C11 | H34 | 1.090687 |
| C11 | H35 | 1.091485 |
| C12 | H38 | 1.091424 |
| C12 | H36 | 1.090937 |
| C12 | H37 | 1.091267 |
| C13 | H39 | 1.090423 |
| C13 | H41 | 1.091961 |
| C13 | H40 | 1.090800 |
| C14 | C23 | 1.460244 |
| C14 | C21 | 1.540754 |
| C14 | C20 | 1.565073 |
| C14 | C15 | 1.522747 |
| C15 | C19 | 1.389195 |
| C15 | C18 | 1.389146 |
| C16 | H42 | 1.080925 |
| C16 | C18 | 1.386523 |
| C17 | H43 | 1.082673 |
| C17 | C19 | 1.381927 |
| C18 | H44 | 1.082498 |
| C19 | H45 | 1.081802 |
| C20 | C22 | 1.500822 |
| C22 | C24 | 1.391610 |
| C22 | C25 | 1.392665 |
| C24 | C26 | 1.390199 |
| C24 | C27 | 1.499827 |
| C25 | C29 | 1.383369 |
| C25 | H46 | 1.080507 |
| C26 | H47 | 1.082248 |
| C26 | C30 | 1.382470 |
| C28 | C31 | 1.513725 |
| C28 | H49 | 1.091015 |
| C28 | H48 | 1.089201 |
| C29 | C30 | 1.386212 |
| C29 | H50 | 1.081716 |
| C30 | H51 | 1.081502 |
| C31 | H53 | 1.099419 |
| C31 | H52 | 1.100770 |
| C32 | H56 | 1.095192 |
| C32 | H54 | 1.087899 |
| C32 | H55 | 1.096660 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32857517 | Eh |
| Nuclear Repulsion | 3537.36306101 | Eh |
| Electronic Energy | -5121.69163618 | Eh |
| One Electron Energy | -9204.96462864 | Eh |
| Two Electron Energy | 4083.27299246 | Eh |
| Potential Energy | -3162.31568670 | Eh |
| Kinetic Energy | 1577.98711153 | Eh |
| Virial Ratio | 2.00401870 | |
| Dispersion correction | -0.035973726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.95051 | -27.93952 | 1.01100 |
| y | -7.40965 | 8.03832 | 0.62867 |
| z | -21.20485 | 19.52276 | -1.68209 |
| μ [Debye] | 5.23805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32857517 | Eh |
| Final Single Point Energy | -1584.3645489 | |
| Nuclear Repulsion | 3537.36306101 | Eh |
| Dispersion correction | -0.035973726 | Eh |
Report data
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