GENERAL INFO
| Title: | Cyflumetofen_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347501 |
| 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 | 1.333963 |
| F2 | C27 | 1.336840 |
| F3 | C27 | 1.342490 |
| O4 | C28 | 1.441405 |
| O4 | C21 | 1.308908 |
| O5 | C20 | 1.196296 |
| O6 | C21 | 1.197722 |
| O7 | C31 | 1.403035 |
| O7 | C32 | 1.409692 |
| N8 | C23 | 1.148133 |
| C9 | C12 | 1.528108 |
| C9 | C10 | 1.523932 |
| C9 | C13 | 1.533076 |
| C9 | C11 | 1.533867 |
| C10 | C17 | 1.391327 |
| C10 | C16 | 1.395277 |
| C11 | H34 | 1.091135 |
| C11 | H33 | 1.092308 |
| C11 | H35 | 1.091775 |
| C12 | H37 | 1.091332 |
| C12 | H38 | 1.091942 |
| C12 | H36 | 1.091542 |
| C13 | H40 | 1.091805 |
| C13 | H39 | 1.090860 |
| C13 | H41 | 1.092144 |
| C14 | C15 | 1.529995 |
| C14 | C21 | 1.546914 |
| C14 | C20 | 1.558539 |
| C14 | C23 | 1.460080 |
| C15 | C18 | 1.390937 |
| C15 | C19 | 1.389250 |
| C16 | H42 | 1.082905 |
| C16 | C18 | 1.384791 |
| C17 | H43 | 1.081048 |
| C17 | C19 | 1.387669 |
| C18 | H44 | 1.082398 |
| C19 | H45 | 1.080510 |
| C20 | C22 | 1.495720 |
| C22 | C24 | 1.399119 |
| C22 | C25 | 1.389175 |
| C24 | C26 | 1.386841 |
| C24 | C27 | 1.501247 |
| C25 | C29 | 1.386586 |
| C25 | H46 | 1.082165 |
| C26 | H47 | 1.081063 |
| C26 | C30 | 1.387132 |
| C28 | H48 | 1.089922 |
| C28 | H49 | 1.089430 |
| C28 | C31 | 1.512072 |
| C29 | H50 | 1.081630 |
| C29 | C30 | 1.383468 |
| C30 | H51 | 1.081550 |
| C31 | H53 | 1.098251 |
| C31 | H52 | 1.092688 |
| C32 | H56 | 1.093894 |
| C32 | H54 | 1.089443 |
| C32 | H55 | 1.095545 |
Solvation input
| CPCM Dielectric | -0.03805907Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35728188 | Eh |
| Nuclear Repulsion | 3410.73016088 | Eh |
| Electronic Energy | -4995.08744276 | Eh |
| One Electron Energy | -8952.59447968 | Eh |
| Two Electron Energy | 3957.50703692 | Eh |
| Potential Energy | -3162.24664625 | Eh |
| Kinetic Energy | 1577.88936437 | Eh |
| Virial Ratio | 2.00409909 | |
| Dispersion correction | -0.032761434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.32573 | -35.95035 | -0.62461 |
| y | -24.32077 | 23.51761 | -0.80316 |
| z | -20.77813 | 18.39956 | -2.37857 |
| μ [Debye] | 6.57573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35728188 | Eh |
| Final Single Point Energy | -1584.39004331 | |
| CPCM Dielectric | -0.03805907 | Eh |
| Nuclear Repulsion | 3410.73016088 | Eh |
| Dispersion correction | -0.032761434 | Eh |
Report data
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