GENERAL INFO
| Title: | Cyflumetofen_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347550 |
| 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 | 1.337124 |
| F2 | C27 | 1.344845 |
| F3 | C27 | 1.332048 |
| O4 | C21 | 1.309481 |
| O4 | C28 | 1.442484 |
| O5 | C20 | 1.195611 |
| O6 | C21 | 1.198904 |
| O7 | C32 | 1.410262 |
| O7 | C31 | 1.403062 |
| N8 | C23 | 1.147997 |
| C9 | C10 | 1.523492 |
| C9 | C11 | 1.533322 |
| C9 | C13 | 1.527344 |
| C9 | C12 | 1.534109 |
| C10 | C16 | 1.395673 |
| C10 | C17 | 1.391599 |
| C11 | H33 | 1.091026 |
| C11 | H34 | 1.092177 |
| C11 | H35 | 1.091786 |
| C12 | H36 | 1.092173 |
| C12 | H38 | 1.091095 |
| C12 | H37 | 1.092390 |
| C13 | H39 | 1.091734 |
| C13 | H40 | 1.091309 |
| C13 | H41 | 1.091795 |
| C14 | C21 | 1.545288 |
| C14 | C23 | 1.459387 |
| C14 | C20 | 1.555529 |
| C14 | C15 | 1.528282 |
| C15 | C18 | 1.390319 |
| C15 | C19 | 1.389209 |
| C16 | H42 | 1.082958 |
| C16 | C18 | 1.384279 |
| C17 | C19 | 1.387901 |
| C17 | H43 | 1.081052 |
| C18 | H44 | 1.082405 |
| C19 | H45 | 1.081362 |
| C20 | C22 | 1.497383 |
| C22 | C25 | 1.388379 |
| C22 | C24 | 1.395662 |
| C24 | C26 | 1.387142 |
| C24 | C27 | 1.498126 |
| C25 | C29 | 1.386726 |
| C25 | H46 | 1.082298 |
| C26 | H47 | 1.081549 |
| C26 | C30 | 1.386486 |
| C28 | C31 | 1.514382 |
| C28 | H48 | 1.090842 |
| C28 | H49 | 1.089074 |
| C29 | C30 | 1.384834 |
| C29 | H50 | 1.081698 |
| C30 | H51 | 1.081512 |
| C31 | H53 | 1.098508 |
| C31 | H52 | 1.093634 |
| C32 | H55 | 1.094979 |
| C32 | H56 | 1.094084 |
| C32 | H54 | 1.090589 |
Solvation input
| CPCM Dielectric | -0.03564081Eh |
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 | -1584.35545556 | Eh |
| Nuclear Repulsion | 3445.59708435 | Eh |
| Electronic Energy | -5029.95253991 | Eh |
| One Electron Energy | -9021.32290700 | Eh |
| Two Electron Energy | 3991.37036710 | Eh |
| Potential Energy | -3162.25561493 | Eh |
| Kinetic Energy | 1577.90015937 | Eh |
| Virial Ratio | 2.00409107 | |
| Dispersion correction | -0.035272191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.46335 | -45.76851 | -0.30516 |
| y | -22.73597 | 21.92672 | -0.80926 |
| z | -25.29083 | 24.77097 | -0.51986 |
| μ [Debye] | 2.56492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35545556 | Eh |
| Final Single Point Energy | -1584.39072775 | |
| CPCM Dielectric | -0.03564081 | Eh |
| Nuclear Repulsion | 3445.59708435 | Eh |
| Dispersion correction | -0.035272191 | Eh |
Report data
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