GENERAL INFO
| Title: | Cyflumetofen_CONF869_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347590 |
| 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 | 1.335264 |
| F2 | C27 | 1.335743 |
| F3 | C27 | 1.335017 |
| O4 | C21 | 1.314549 |
| O4 | C28 | 1.428996 |
| O5 | C20 | 1.196394 |
| O6 | C21 | 1.194573 |
| O7 | C31 | 1.396758 |
| O7 | C32 | 1.399896 |
| N8 | C23 | 1.148346 |
| C9 | C12 | 1.534355 |
| C9 | C11 | 1.528612 |
| C9 | C10 | 1.523683 |
| C9 | C13 | 1.534011 |
| C10 | C17 | 1.393256 |
| C10 | C16 | 1.391899 |
| C11 | H33 | 1.091219 |
| C11 | H35 | 1.090771 |
| C11 | H34 | 1.091361 |
| C12 | H38 | 1.090476 |
| C12 | H37 | 1.091705 |
| C12 | H36 | 1.090912 |
| C13 | H41 | 1.091832 |
| C13 | H39 | 1.090848 |
| C13 | H40 | 1.090282 |
| C14 | C23 | 1.459558 |
| C14 | C20 | 1.556574 |
| C14 | C21 | 1.542294 |
| C14 | C15 | 1.526744 |
| C15 | C18 | 1.390880 |
| C15 | C19 | 1.389719 |
| C16 | H42 | 1.080815 |
| C16 | C18 | 1.386144 |
| C17 | C19 | 1.383762 |
| C17 | H43 | 1.082778 |
| C18 | H44 | 1.081916 |
| C19 | H45 | 1.081825 |
| C20 | C22 | 1.498485 |
| C22 | C25 | 1.389714 |
| C22 | C24 | 1.396673 |
| C24 | C27 | 1.504566 |
| C24 | C26 | 1.386594 |
| C25 | H46 | 1.080622 |
| C25 | C29 | 1.386107 |
| C26 | H47 | 1.080521 |
| C26 | C30 | 1.385715 |
| C28 | H48 | 1.090881 |
| C28 | C31 | 1.510605 |
| C28 | H49 | 1.089152 |
| C29 | C30 | 1.382719 |
| C29 | H50 | 1.081447 |
| C30 | H51 | 1.081351 |
| C31 | H53 | 1.098549 |
| C31 | H52 | 1.101686 |
| C32 | H55 | 1.089226 |
| C32 | H54 | 1.096199 |
| C32 | H56 | 1.097931 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33235621 | Eh |
| Nuclear Repulsion | 3439.67173521 | Eh |
| Electronic Energy | -5024.00409141 | Eh |
| One Electron Energy | -9009.24766368 | Eh |
| Two Electron Energy | 3985.24357226 | Eh |
| Potential Energy | -3162.30563293 | Eh |
| Kinetic Energy | 1577.97327672 | Eh |
| Virial Ratio | 2.00402990 | |
| Dispersion correction | -0.033138570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.56887 | -58.68337 | 1.88550 |
| y | 8.52323 | -7.08477 | 1.43846 |
| z | -17.49215 | 17.01703 | -0.47512 |
| μ [Debye] | 6.14779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33235621 | Eh |
| Final Single Point Energy | -1584.36549478 | |
| Nuclear Repulsion | 3439.67173521 | Eh |
| Dispersion correction | -0.033138570 | Eh |
Report data
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