GENERAL INFO
| Title: | Cyflumetofen_CONF564_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347505 |
| 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 | 1.336841 |
| F2 | C27 | 1.335844 |
| F3 | C27 | 1.338043 |
| O4 | C21 | 1.313641 |
| O4 | C28 | 1.435445 |
| O5 | C20 | 1.199761 |
| O6 | C21 | 1.194323 |
| O7 | C31 | 1.402583 |
| O7 | C32 | 1.406193 |
| N8 | C23 | 1.148609 |
| C9 | C10 | 1.523522 |
| C9 | C12 | 1.533443 |
| C9 | C11 | 1.534061 |
| C9 | C13 | 1.527774 |
| C10 | C16 | 1.397617 |
| C10 | C17 | 1.390331 |
| C11 | H34 | 1.092198 |
| C11 | H35 | 1.091845 |
| C11 | H33 | 1.091024 |
| C12 | H36 | 1.092188 |
| C12 | H37 | 1.091822 |
| C12 | H38 | 1.090859 |
| C13 | H40 | 1.091670 |
| C13 | H39 | 1.091505 |
| C13 | H41 | 1.091820 |
| C14 | C21 | 1.549356 |
| C14 | C15 | 1.523128 |
| C14 | C23 | 1.459449 |
| C14 | C20 | 1.558601 |
| C15 | C19 | 1.386544 |
| C15 | C18 | 1.394048 |
| C16 | H42 | 1.082989 |
| C16 | C18 | 1.381712 |
| C17 | H43 | 1.081247 |
| C17 | C19 | 1.389854 |
| C18 | H44 | 1.081533 |
| C19 | H45 | 1.082835 |
| C20 | C22 | 1.489831 |
| C22 | C25 | 1.390677 |
| C22 | C24 | 1.402637 |
| C24 | C26 | 1.386902 |
| C24 | C27 | 1.504994 |
| C25 | C29 | 1.385628 |
| C25 | H46 | 1.081777 |
| C26 | H47 | 1.080926 |
| C26 | C30 | 1.387459 |
| C28 | C31 | 1.517914 |
| C28 | H49 | 1.088831 |
| C28 | H48 | 1.090929 |
| C29 | C30 | 1.382659 |
| C29 | H50 | 1.081488 |
| C30 | H51 | 1.081523 |
| C31 | H53 | 1.098905 |
| C31 | H52 | 1.098435 |
| C32 | H56 | 1.096507 |
| C32 | H55 | 1.089883 |
| C32 | H54 | 1.096526 |
Solvation input
| CPCM Dielectric | -0.03390960Eh |
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 | -1584.35733447 | Eh |
| Nuclear Repulsion | 3338.88412269 | Eh |
| Electronic Energy | -4923.24145715 | Eh |
| One Electron Energy | -8808.10674920 | Eh |
| Two Electron Energy | 3884.86529204 | Eh |
| Potential Energy | -3162.24087026 | Eh |
| Kinetic Energy | 1577.88353579 | Eh |
| Virial Ratio | 2.00410284 | |
| Dispersion correction | -0.030643435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.22051 | -53.83109 | 1.38942 |
| y | -22.50830 | 22.24948 | -0.25882 |
| z | -4.98630 | 6.90122 | 1.91492 |
| μ [Debye] | 6.04947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35733447 | Eh |
| Final Single Point Energy | -1584.3879779 | |
| CPCM Dielectric | -0.0339096 | Eh |
| Nuclear Repulsion | 3338.88412269 | Eh |
| Dispersion correction | -0.030643435 | Eh |
Report data
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