GENERAL INFO
| Title: | Cyflumetofen_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347576 |
| 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 | 1.342074 |
| F2 | C27 | 1.338381 |
| F3 | C27 | 1.332869 |
| O4 | C21 | 1.310706 |
| O4 | C28 | 1.444685 |
| O5 | C20 | 1.198388 |
| O6 | C21 | 1.196735 |
| O7 | C31 | 1.403183 |
| O7 | C32 | 1.407972 |
| N8 | C23 | 1.148668 |
| C9 | C10 | 1.523833 |
| C9 | C12 | 1.533650 |
| C9 | C11 | 1.534157 |
| C9 | C13 | 1.527293 |
| C10 | C16 | 1.398144 |
| C10 | C17 | 1.390228 |
| C11 | H35 | 1.091786 |
| C11 | H33 | 1.091001 |
| C11 | H34 | 1.092149 |
| C12 | H38 | 1.091070 |
| C12 | H36 | 1.092218 |
| C12 | H37 | 1.091729 |
| C13 | H41 | 1.091734 |
| C13 | H40 | 1.091351 |
| C13 | H39 | 1.091708 |
| C14 | C15 | 1.523802 |
| C14 | C21 | 1.549339 |
| C14 | C23 | 1.459561 |
| C14 | C20 | 1.551260 |
| C15 | C19 | 1.384697 |
| C15 | C18 | 1.393930 |
| C16 | H42 | 1.082743 |
| C16 | C18 | 1.380910 |
| C17 | H43 | 1.081077 |
| C17 | C19 | 1.390623 |
| C18 | H44 | 1.082486 |
| C19 | H45 | 1.082593 |
| C20 | C22 | 1.498500 |
| C22 | C25 | 1.389804 |
| C22 | C24 | 1.400150 |
| C24 | C26 | 1.386546 |
| C24 | C27 | 1.501212 |
| C25 | H46 | 1.080925 |
| C25 | C29 | 1.387214 |
| C26 | H47 | 1.080993 |
| C26 | C30 | 1.387292 |
| C28 | H48 | 1.092155 |
| C28 | C31 | 1.513294 |
| C28 | H49 | 1.091285 |
| C29 | C30 | 1.382932 |
| C29 | H50 | 1.081654 |
| C30 | H51 | 1.081605 |
| C31 | H52 | 1.092476 |
| C31 | H53 | 1.098730 |
| C32 | H55 | 1.093512 |
| C32 | H54 | 1.094692 |
| C32 | H56 | 1.090331 |
Solvation input
| CPCM Dielectric | -0.03414577Eh |
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 | -1584.35555038 | Eh |
| Nuclear Repulsion | 3425.15055848 | Eh |
| Electronic Energy | -5009.50610886 | Eh |
| One Electron Energy | -8980.41763751 | Eh |
| Two Electron Energy | 3970.91152865 | Eh |
| Potential Energy | -3162.24037118 | Eh |
| Kinetic Energy | 1577.88482079 | Eh |
| Virial Ratio | 2.00410089 | |
| Dispersion correction | -0.033627006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.43984 | -51.92297 | 1.51686 |
| y | 0.09488 | 1.19271 | 1.28758 |
| z | -2.61755 | 4.33240 | 1.71485 |
| μ [Debye] | 6.67649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35555038 | Eh |
| Final Single Point Energy | -1584.38917739 | |
| CPCM Dielectric | -0.03414577 | Eh |
| Nuclear Repulsion | 3425.15055848 | Eh |
| Dispersion correction | -0.033627006 | Eh |
Report data
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