GENERAL INFO
| Title: | Cyflumetofen_CONF735_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347610 |
| 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 | 1.337128 |
| F2 | C27 | 1.337079 |
| F3 | C27 | 1.334121 |
| O4 | C21 | 1.326590 |
| O4 | C28 | 1.429589 |
| O5 | C20 | 1.195645 |
| O6 | C21 | 1.191047 |
| O7 | C31 | 1.398497 |
| O7 | C32 | 1.402847 |
| N8 | C23 | 1.147774 |
| C9 | C11 | 1.533729 |
| C9 | C12 | 1.528732 |
| C9 | C13 | 1.534655 |
| C9 | C10 | 1.522878 |
| C10 | C16 | 1.389843 |
| C10 | C17 | 1.393239 |
| C11 | H33 | 1.091684 |
| C11 | H34 | 1.090036 |
| C11 | H35 | 1.090795 |
| C12 | H36 | 1.090881 |
| C12 | H38 | 1.091429 |
| C12 | H37 | 1.091311 |
| C13 | H40 | 1.091960 |
| C13 | H41 | 1.090453 |
| C13 | H39 | 1.090872 |
| C14 | C23 | 1.460401 |
| C14 | C15 | 1.525307 |
| C14 | C20 | 1.569713 |
| C14 | C21 | 1.541786 |
| C15 | C18 | 1.390479 |
| C15 | C19 | 1.390588 |
| C16 | C18 | 1.386047 |
| C16 | H42 | 1.080821 |
| C17 | C19 | 1.382408 |
| C17 | H43 | 1.082629 |
| C18 | H44 | 1.080065 |
| C19 | H45 | 1.081419 |
| C20 | C22 | 1.498087 |
| C22 | C24 | 1.391865 |
| C22 | C25 | 1.393954 |
| C24 | C26 | 1.389702 |
| C24 | C27 | 1.499709 |
| C25 | H46 | 1.081730 |
| C25 | C29 | 1.383318 |
| C26 | H47 | 1.082150 |
| C26 | C30 | 1.382538 |
| C28 | C31 | 1.510290 |
| C28 | H49 | 1.089521 |
| C28 | H48 | 1.090620 |
| C29 | H50 | 1.081679 |
| C29 | C30 | 1.386138 |
| C30 | H51 | 1.081503 |
| C31 | H52 | 1.100496 |
| C31 | H53 | 1.098771 |
| C32 | H54 | 1.088557 |
| C32 | H56 | 1.095487 |
| C32 | H55 | 1.096716 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32901636 | Eh |
| Nuclear Repulsion | 3538.20408952 | Eh |
| Electronic Energy | -5122.53310589 | Eh |
| One Electron Energy | -9205.87057610 | Eh |
| Two Electron Energy | 4083.33747022 | Eh |
| Potential Energy | -3162.30813017 | Eh |
| Kinetic Energy | 1577.97911381 | Eh |
| Virial Ratio | 2.00402407 | |
| Dispersion correction | -0.036050175 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.62314 | -22.59129 | 0.03185 |
| y | -6.09798 | 6.95033 | 0.85235 |
| z | -30.60230 | 27.50491 | -3.09739 |
| μ [Debye] | 8.16599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32901636 | Eh |
| Final Single Point Energy | -1584.36506654 | |
| Nuclear Repulsion | 3538.20408952 | Eh |
| Dispersion correction | -0.036050175 | Eh |
Report data
This HTML file
