GENERAL INFO
| Title: | Cyflumetofen_CONF886_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347366 |
| 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 | 1.337932 |
| F2 | C27 | 1.333458 |
| F3 | C27 | 1.343231 |
| O4 | C21 | 1.306720 |
| O4 | C28 | 1.441038 |
| O5 | C20 | 1.199392 |
| O6 | C21 | 1.201332 |
| O7 | C31 | 1.406315 |
| O7 | C32 | 1.409847 |
| N8 | C23 | 1.149771 |
| C9 | C13 | 1.533917 |
| C9 | C11 | 1.533913 |
| C9 | C10 | 1.523392 |
| C9 | C12 | 1.527339 |
| C10 | C17 | 1.390650 |
| C10 | C16 | 1.397044 |
| C11 | H34 | 1.090944 |
| C11 | H33 | 1.091953 |
| C11 | H35 | 1.091803 |
| C12 | H37 | 1.091716 |
| C12 | H38 | 1.091740 |
| C12 | H36 | 1.091065 |
| C13 | H41 | 1.090915 |
| C13 | H40 | 1.091943 |
| C13 | H39 | 1.091854 |
| C14 | C15 | 1.531745 |
| C14 | C20 | 1.558184 |
| C14 | C23 | 1.461332 |
| C14 | C21 | 1.540265 |
| C15 | C19 | 1.386704 |
| C15 | C18 | 1.393230 |
| C16 | H42 | 1.082740 |
| C16 | C18 | 1.383272 |
| C17 | H43 | 1.080863 |
| C17 | C19 | 1.388958 |
| C18 | H44 | 1.081205 |
| C19 | H45 | 1.082319 |
| C20 | C22 | 1.491341 |
| C22 | C24 | 1.400350 |
| C22 | C25 | 1.389706 |
| C24 | C26 | 1.386906 |
| C24 | C27 | 1.503882 |
| C25 | C29 | 1.386614 |
| C25 | H46 | 1.081585 |
| C26 | C30 | 1.387789 |
| C26 | H47 | 1.080889 |
| C28 | C31 | 1.507490 |
| C28 | H48 | 1.089886 |
| C28 | H49 | 1.087887 |
| C29 | C30 | 1.383563 |
| C29 | H50 | 1.081211 |
| C30 | H51 | 1.081301 |
| C31 | H52 | 1.097728 |
| C31 | H53 | 1.098536 |
| C32 | H54 | 1.095877 |
| C32 | H55 | 1.089070 |
| C32 | H56 | 1.095884 |
Solvation input
| CPCM Dielectric | -0.04987503Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34659076 | Eh |
| Nuclear Repulsion | 3444.17656989 | Eh |
| Electronic Energy | -5028.52316065 | Eh |
| One Electron Energy | -9020.22503177 | Eh |
| Two Electron Energy | 3991.70187113 | Eh |
| Potential Energy | -3162.22181470 | Eh |
| Kinetic Energy | 1577.87522394 | Eh |
| Virial Ratio | 2.00410132 | |
| Dispersion correction | -0.033222190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.02809 | -55.16450 | 2.86358 |
| y | 5.25130 | -2.54777 | 2.70353 |
| z | -11.21478 | 10.62647 | -0.58831 |
| μ [Debye] | 10.12111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34659076 | Eh |
| Final Single Point Energy | -1584.37981294 | |
| CPCM Dielectric | -0.04987503 | Eh |
| Nuclear Repulsion | 3444.17656989 | Eh |
| Dispersion correction | -0.033222190 | Eh |
Report data
This HTML file
