GENERAL INFO
| Title: | Cyflumetofen_CONF799_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347469 |
| 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 | 1.337435 |
| F2 | C27 | 1.332556 |
| F3 | C27 | 1.345654 |
| O4 | C28 | 1.436809 |
| O4 | C21 | 1.306780 |
| O5 | C20 | 1.197123 |
| O6 | C21 | 1.199425 |
| O7 | C32 | 1.405558 |
| O7 | C31 | 1.402128 |
| N8 | C23 | 1.148118 |
| C9 | C10 | 1.523799 |
| C9 | C13 | 1.533395 |
| C9 | C12 | 1.533701 |
| C9 | C11 | 1.527352 |
| C10 | C17 | 1.397297 |
| C10 | C16 | 1.390278 |
| C11 | H34 | 1.091405 |
| C11 | H33 | 1.091741 |
| C11 | H35 | 1.091885 |
| C12 | H37 | 1.091047 |
| C12 | H36 | 1.092347 |
| C12 | H38 | 1.091987 |
| C13 | H41 | 1.091801 |
| C13 | H40 | 1.092149 |
| C13 | H39 | 1.091061 |
| C14 | C20 | 1.553526 |
| C14 | C23 | 1.462448 |
| C14 | C15 | 1.537061 |
| C14 | C21 | 1.540276 |
| C15 | C19 | 1.393094 |
| C15 | C18 | 1.386647 |
| C16 | H42 | 1.081136 |
| C16 | C18 | 1.388945 |
| C17 | C19 | 1.383418 |
| C17 | H43 | 1.082973 |
| C18 | H44 | 1.082355 |
| C19 | H45 | 1.081430 |
| C20 | C22 | 1.497621 |
| C22 | C25 | 1.388808 |
| C22 | C24 | 1.396707 |
| C24 | C27 | 1.501091 |
| C24 | C26 | 1.387234 |
| C25 | C29 | 1.387262 |
| C25 | H46 | 1.082309 |
| C26 | C30 | 1.387608 |
| C26 | H47 | 1.081457 |
| C28 | C31 | 1.506931 |
| C28 | H48 | 1.089046 |
| C28 | H49 | 1.089963 |
| C29 | C30 | 1.384526 |
| C29 | H50 | 1.081986 |
| C30 | H51 | 1.081743 |
| C31 | H52 | 1.099180 |
| C31 | H53 | 1.099024 |
| C32 | H54 | 1.096859 |
| C32 | H56 | 1.089608 |
| C32 | H55 | 1.096005 |
Solvation input
| CPCM Dielectric | -0.04046673Eh |
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 | -1584.35495888 | Eh |
| Nuclear Repulsion | 3462.20072606 | Eh |
| Electronic Energy | -5046.55568495 | Eh |
| One Electron Energy | -9055.44324147 | Eh |
| Two Electron Energy | 4008.88755652 | Eh |
| Potential Energy | -3162.25353569 | Eh |
| Kinetic Energy | 1577.89857681 | Eh |
| Virial Ratio | 2.00409176 | |
| Dispersion correction | -0.035316573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.01166 | -70.49312 | 3.51854 |
| y | -7.36847 | 9.26595 | 1.89749 |
| z | -14.58354 | 14.05971 | -0.52384 |
| μ [Debye] | 10.24789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35495888 | Eh |
| Final Single Point Energy | -1584.39027545 | |
| CPCM Dielectric | -0.04046673 | Eh |
| Nuclear Repulsion | 3462.20072606 | Eh |
| Dispersion correction | -0.035316573 | Eh |
Report data
This HTML file
