GENERAL INFO
| Title: | Cyflumetofen_CONF84_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347594 |
| 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 | 1.338612 |
| F2 | C27 | 1.336544 |
| F3 | C27 | 1.330508 |
| O4 | C21 | 1.318291 |
| O4 | C28 | 1.427807 |
| O5 | C20 | 1.192434 |
| O6 | C21 | 1.196564 |
| O7 | C32 | 1.402535 |
| O7 | C31 | 1.396731 |
| N8 | C23 | 1.149616 |
| C9 | C10 | 1.523366 |
| C9 | C13 | 1.534604 |
| C9 | C12 | 1.534159 |
| C9 | C11 | 1.528408 |
| C10 | C16 | 1.396418 |
| C10 | C17 | 1.388015 |
| C11 | H33 | 1.091413 |
| C11 | H34 | 1.090792 |
| C11 | H35 | 1.091220 |
| C12 | H38 | 1.090165 |
| C12 | H37 | 1.091779 |
| C12 | H36 | 1.090961 |
| C13 | H41 | 1.091888 |
| C13 | H39 | 1.090673 |
| C13 | H40 | 1.090419 |
| C14 | C21 | 1.530579 |
| C14 | C15 | 1.526796 |
| C14 | C23 | 1.460356 |
| C14 | C20 | 1.571591 |
| C15 | C19 | 1.383484 |
| C15 | C18 | 1.392679 |
| C16 | C18 | 1.379453 |
| C16 | H42 | 1.082703 |
| C17 | C19 | 1.389726 |
| C17 | H43 | 1.080715 |
| C18 | H44 | 1.080026 |
| C19 | H45 | 1.081956 |
| C20 | C22 | 1.495066 |
| C22 | C25 | 1.390042 |
| C22 | C24 | 1.401468 |
| C24 | C27 | 1.508106 |
| C24 | C26 | 1.386569 |
| C25 | C29 | 1.385774 |
| C25 | H46 | 1.081158 |
| C26 | H47 | 1.080202 |
| C26 | C30 | 1.387079 |
| C28 | C31 | 1.521707 |
| C28 | H49 | 1.092225 |
| C28 | H48 | 1.089459 |
| C29 | C30 | 1.381129 |
| C29 | H50 | 1.080715 |
| C30 | H51 | 1.081499 |
| C31 | H53 | 1.101716 |
| C31 | H52 | 1.090956 |
| C32 | H55 | 1.095128 |
| C32 | H56 | 1.088871 |
| C32 | H54 | 1.097649 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33150357 | Eh |
| Nuclear Repulsion | 3421.75972419 | Eh |
| Electronic Energy | -5006.09122776 | Eh |
| One Electron Energy | -8973.51078654 | Eh |
| Two Electron Energy | 3967.41955878 | Eh |
| Potential Energy | -3162.30134500 | Eh |
| Kinetic Energy | 1577.96984143 | Eh |
| Virial Ratio | 2.00403155 | |
| Dispersion correction | -0.033563096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.42870 | -37.00864 | -0.57994 |
| y | -27.09538 | 25.91387 | -1.18151 |
| z | -14.27473 | 12.60073 | -1.67399 |
| μ [Debye] | 5.41262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33150357 | Eh |
| Final Single Point Energy | -1584.36506667 | |
| Nuclear Repulsion | 3421.75972419 | Eh |
| Dispersion correction | -0.033563096 | Eh |
Report data
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