GENERAL INFO
| Title: | Cyflumetofen_CONF665_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347617 |
| 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 | 1.337340 |
| F2 | C27 | 1.331894 |
| F3 | C27 | 1.336949 |
| O4 | C28 | 1.428523 |
| O4 | C21 | 1.317464 |
| O5 | C20 | 1.194880 |
| O6 | C21 | 1.192810 |
| O7 | C32 | 1.398471 |
| O7 | C31 | 1.391842 |
| N8 | C23 | 1.148873 |
| C9 | C13 | 1.534411 |
| C9 | C10 | 1.523995 |
| C9 | C12 | 1.534566 |
| C9 | C11 | 1.528436 |
| C10 | C17 | 1.389003 |
| C10 | C16 | 1.396523 |
| C11 | H33 | 1.091200 |
| C11 | H34 | 1.090852 |
| C11 | H35 | 1.091368 |
| C12 | H38 | 1.091787 |
| C12 | H37 | 1.090669 |
| C12 | H36 | 1.090209 |
| C13 | H41 | 1.091746 |
| C13 | H39 | 1.090921 |
| C13 | H40 | 1.090298 |
| C14 | C15 | 1.523014 |
| C14 | C23 | 1.459045 |
| C14 | C21 | 1.543466 |
| C14 | C20 | 1.558458 |
| C15 | C19 | 1.385549 |
| C15 | C18 | 1.393675 |
| C16 | H42 | 1.082700 |
| C16 | C18 | 1.380941 |
| C17 | C19 | 1.389352 |
| C17 | H43 | 1.080898 |
| C18 | H44 | 1.080921 |
| C19 | H45 | 1.082135 |
| C20 | C22 | 1.499240 |
| C22 | C25 | 1.389853 |
| C22 | C24 | 1.397913 |
| C24 | C26 | 1.386613 |
| C24 | C27 | 1.504961 |
| C25 | H46 | 1.080793 |
| C25 | C29 | 1.385971 |
| C26 | H47 | 1.080404 |
| C26 | C30 | 1.386088 |
| C28 | H48 | 1.089267 |
| C28 | C31 | 1.520315 |
| C28 | H49 | 1.091941 |
| C29 | C30 | 1.382355 |
| C29 | H50 | 1.081419 |
| C30 | H51 | 1.081310 |
| C31 | H53 | 1.102770 |
| C31 | H52 | 1.090802 |
| C32 | H54 | 1.088556 |
| C32 | H55 | 1.098402 |
| C32 | H56 | 1.095581 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33112951 | Eh |
| Nuclear Repulsion | 3447.90153067 | Eh |
| Electronic Energy | -5032.23266018 | Eh |
| One Electron Energy | -9025.92269893 | Eh |
| Two Electron Energy | 3993.69003874 | Eh |
| Potential Energy | -3162.30190421 | Eh |
| Kinetic Energy | 1577.97077470 | Eh |
| Virial Ratio | 2.00403072 | |
| Dispersion correction | -0.033567372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.97806 | -51.04051 | 0.93756 |
| y | -2.77279 | 3.20823 | 0.43544 |
| z | -2.22372 | 2.72461 | 0.50089 |
| μ [Debye] | 2.91976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33112951 | Eh |
| Final Single Point Energy | -1584.36469688 | |
| Nuclear Repulsion | 3447.90153067 | Eh |
| Dispersion correction | -0.033567372 | Eh |
Report data
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