GENERAL INFO
| Title: | Cyflumetofen_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347650 |
| 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 | 1.333436 |
| F2 | C27 | 1.334670 |
| F3 | C27 | 1.337663 |
| O4 | C28 | 1.434180 |
| O4 | C21 | 1.317921 |
| O5 | C20 | 1.195756 |
| O6 | C21 | 1.192296 |
| O7 | C32 | 1.406347 |
| O7 | C31 | 1.393430 |
| N8 | C23 | 1.149200 |
| C9 | C12 | 1.534660 |
| C9 | C10 | 1.523364 |
| C9 | C13 | 1.533959 |
| C9 | C11 | 1.528526 |
| C10 | C16 | 1.394120 |
| C10 | C17 | 1.391343 |
| C11 | H35 | 1.091376 |
| C11 | H34 | 1.091224 |
| C11 | H33 | 1.090750 |
| C12 | H36 | 1.091012 |
| C12 | H37 | 1.091667 |
| C12 | H38 | 1.090492 |
| C13 | H40 | 1.091680 |
| C13 | H41 | 1.090710 |
| C13 | H39 | 1.090368 |
| C14 | C15 | 1.521588 |
| C14 | C21 | 1.545764 |
| C14 | C23 | 1.458471 |
| C14 | C20 | 1.554872 |
| C15 | C18 | 1.389146 |
| C15 | C19 | 1.388705 |
| C16 | H42 | 1.082833 |
| C16 | C18 | 1.383874 |
| C17 | H43 | 1.080519 |
| C17 | C19 | 1.385523 |
| C18 | H44 | 1.082155 |
| C19 | H45 | 1.081240 |
| C20 | C22 | 1.499644 |
| C22 | C24 | 1.396754 |
| C22 | C25 | 1.390630 |
| C24 | C26 | 1.386976 |
| C24 | C27 | 1.503100 |
| C25 | H46 | 1.080377 |
| C25 | C29 | 1.385650 |
| C26 | H47 | 1.080592 |
| C26 | C30 | 1.385304 |
| C28 | H48 | 1.091440 |
| C28 | C31 | 1.519095 |
| C28 | H49 | 1.089553 |
| C29 | C30 | 1.382851 |
| C29 | H50 | 1.081456 |
| C30 | H51 | 1.081385 |
| C31 | H53 | 1.100268 |
| C31 | H52 | 1.093659 |
| C32 | H56 | 1.096852 |
| C32 | H54 | 1.093294 |
| C32 | H55 | 1.089513 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33272310 | Eh |
| Nuclear Repulsion | 3417.59696901 | Eh |
| Electronic Energy | -5001.92969210 | Eh |
| One Electron Energy | -8964.60520481 | Eh |
| Two Electron Energy | 3962.67551271 | Eh |
| Potential Energy | -3162.31114353 | Eh |
| Kinetic Energy | 1577.97842044 | Eh |
| Virial Ratio | 2.00402686 | |
| Dispersion correction | -0.033329991 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.06233 | -53.48592 | 1.57641 |
| y | -15.64220 | 16.10003 | 0.45783 |
| z | 1.52674 | -0.24634 | 1.28039 |
| μ [Debye] | 5.29163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3327231 | Eh |
| Final Single Point Energy | -1584.36605309 | |
| Nuclear Repulsion | 3417.59696901 | Eh |
| Dispersion correction | -0.033329991 | Eh |
Report data
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