GENERAL INFO
| Title: | Cyflumetofen_CONF656_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347490 |
| 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 | 1.341525 |
| F2 | C27 | 1.336837 |
| F3 | C27 | 1.333999 |
| O4 | C28 | 1.439304 |
| O4 | C21 | 1.311145 |
| O5 | C20 | 1.198703 |
| O6 | C21 | 1.196316 |
| O7 | C32 | 1.407333 |
| O7 | C31 | 1.402498 |
| N8 | C23 | 1.148757 |
| C9 | C11 | 1.533444 |
| C9 | C13 | 1.528032 |
| C9 | C12 | 1.533606 |
| C9 | C10 | 1.524169 |
| C10 | C17 | 1.395720 |
| C10 | C16 | 1.392380 |
| C11 | H33 | 1.091129 |
| C11 | H34 | 1.092232 |
| C11 | H35 | 1.091747 |
| C12 | H38 | 1.092079 |
| C12 | H37 | 1.090885 |
| C12 | H36 | 1.091670 |
| C13 | H41 | 1.091283 |
| C13 | H39 | 1.091728 |
| C13 | H40 | 1.091722 |
| C14 | C15 | 1.522371 |
| C14 | C23 | 1.458842 |
| C14 | C21 | 1.547027 |
| C14 | C20 | 1.557058 |
| C15 | C18 | 1.389670 |
| C15 | C19 | 1.389977 |
| C16 | H42 | 1.081181 |
| C16 | C18 | 1.387072 |
| C17 | H43 | 1.082868 |
| C17 | C19 | 1.384810 |
| C18 | H44 | 1.082129 |
| C19 | H45 | 1.082642 |
| C20 | C22 | 1.494880 |
| C22 | C25 | 1.390033 |
| C22 | C24 | 1.401150 |
| C24 | C26 | 1.386601 |
| C24 | C27 | 1.502691 |
| C25 | H46 | 1.080729 |
| C25 | C29 | 1.386848 |
| C26 | H47 | 1.080940 |
| C26 | C30 | 1.387531 |
| C28 | H48 | 1.088772 |
| C28 | C31 | 1.516381 |
| C28 | H49 | 1.091526 |
| C29 | C30 | 1.382585 |
| C29 | H50 | 1.081613 |
| C30 | H51 | 1.081602 |
| C31 | H53 | 1.099560 |
| C31 | H52 | 1.091802 |
| C32 | H55 | 1.096816 |
| C32 | H56 | 1.095186 |
| C32 | H54 | 1.090148 |
Solvation input
| CPCM Dielectric | -0.03935303Eh |
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 | -1584.35801339 | Eh |
| Nuclear Repulsion | 3444.73777798 | Eh |
| Electronic Energy | -5029.09579137 | Eh |
| One Electron Energy | -9021.10492291 | Eh |
| Two Electron Energy | 3992.00913153 | Eh |
| Potential Energy | -3162.24515864 | Eh |
| Kinetic Energy | 1577.88714525 | Eh |
| Virial Ratio | 2.00410097 | |
| Dispersion correction | -0.033502571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.18510 | -51.06474 | 1.12036 |
| y | -2.13880 | 2.71247 | 0.57367 |
| z | -2.94865 | 3.90944 | 0.96079 |
| μ [Debye] | 4.02490 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35801339 | Eh |
| Final Single Point Energy | -1584.39151596 | |
| CPCM Dielectric | -0.03935303 | Eh |
| Nuclear Repulsion | 3444.73777798 | Eh |
| Dispersion correction | -0.033502571 | Eh |
Report data
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