GENERAL INFO
| Title: | Cyflumetofen_CONF260_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347695 |
| 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 | 1.336836 |
| F2 | C27 | 1.336507 |
| F3 | C27 | 1.332923 |
| O4 | C28 | 1.429221 |
| O4 | C21 | 1.319129 |
| O5 | C20 | 1.197048 |
| O6 | C21 | 1.191067 |
| O7 | C32 | 1.398548 |
| O7 | C31 | 1.398227 |
| N8 | C23 | 1.148927 |
| C9 | C10 | 1.523949 |
| C9 | C11 | 1.534426 |
| C9 | C13 | 1.534629 |
| C9 | C12 | 1.528358 |
| C10 | C16 | 1.396231 |
| C10 | C17 | 1.389220 |
| C11 | H35 | 1.090310 |
| C11 | H34 | 1.091723 |
| C11 | H33 | 1.090857 |
| C12 | H36 | 1.091266 |
| C12 | H38 | 1.090818 |
| C12 | H37 | 1.091432 |
| C13 | H39 | 1.090748 |
| C13 | H41 | 1.090392 |
| C13 | H40 | 1.091765 |
| C14 | C15 | 1.522733 |
| C14 | C21 | 1.545399 |
| C14 | C23 | 1.459274 |
| C14 | C20 | 1.559103 |
| C15 | C19 | 1.385954 |
| C15 | C18 | 1.392907 |
| C16 | H42 | 1.082624 |
| C16 | C18 | 1.381112 |
| C17 | H43 | 1.080887 |
| C17 | C19 | 1.389050 |
| C18 | H44 | 1.080943 |
| C19 | H45 | 1.082314 |
| C20 | C22 | 1.495068 |
| C22 | C25 | 1.390556 |
| C22 | C24 | 1.399731 |
| C24 | C26 | 1.386967 |
| C24 | C27 | 1.507347 |
| C25 | H46 | 1.080939 |
| C25 | C29 | 1.384804 |
| C26 | H47 | 1.080442 |
| C26 | C30 | 1.386317 |
| C28 | H48 | 1.088865 |
| C28 | C31 | 1.518641 |
| C28 | H49 | 1.090884 |
| C29 | C30 | 1.382394 |
| C29 | H50 | 1.081442 |
| C30 | H51 | 1.081391 |
| C31 | H52 | 1.099573 |
| C31 | H53 | 1.099089 |
| C32 | H54 | 1.097431 |
| C32 | H55 | 1.097342 |
| C32 | H56 | 1.089097 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33463466 | Eh |
| Nuclear Repulsion | 3373.36226263 | Eh |
| Electronic Energy | -4957.69689729 | Eh |
| One Electron Energy | -8876.22983676 | Eh |
| Two Electron Energy | 3918.53293947 | Eh |
| Potential Energy | -3162.28931563 | Eh |
| Kinetic Energy | 1577.95468097 | Eh |
| Virial Ratio | 2.00404318 | |
| Dispersion correction | -0.031601962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.68856 | -52.61207 | 1.07650 |
| y | -1.68293 | 2.90027 | 1.21734 |
| z | -7.93104 | 8.64835 | 0.71731 |
| μ [Debye] | 4.51504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33463466 | Eh |
| Final Single Point Energy | -1584.36623663 | |
| Nuclear Repulsion | 3373.36226263 | Eh |
| Dispersion correction | -0.031601962 | Eh |
Report data
This HTML file
