GENERAL INFO
| Title: | Cyflumetofen_CONF541_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347509 |
| 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 | 1.338157 |
| F2 | C27 | 1.335950 |
| F3 | C27 | 1.336728 |
| O4 | C21 | 1.312263 |
| O4 | C28 | 1.439776 |
| O5 | C20 | 1.200105 |
| O6 | C21 | 1.195763 |
| O7 | C32 | 1.404605 |
| O7 | C31 | 1.402209 |
| N8 | C23 | 1.148785 |
| C9 | C12 | 1.533475 |
| C9 | C10 | 1.523949 |
| C9 | C11 | 1.534202 |
| C9 | C13 | 1.527462 |
| C10 | C16 | 1.390581 |
| C10 | C17 | 1.397523 |
| C11 | H34 | 1.091856 |
| C11 | H35 | 1.091319 |
| C11 | H33 | 1.092277 |
| C12 | H38 | 1.090753 |
| C12 | H36 | 1.092087 |
| C12 | H37 | 1.091628 |
| C13 | H40 | 1.091387 |
| C13 | H39 | 1.091907 |
| C13 | H41 | 1.091555 |
| C14 | C21 | 1.545810 |
| C14 | C15 | 1.523322 |
| C14 | C20 | 1.559515 |
| C14 | C23 | 1.458657 |
| C15 | C18 | 1.386064 |
| C15 | C19 | 1.393564 |
| C16 | C18 | 1.389604 |
| C16 | H42 | 1.081150 |
| C17 | H43 | 1.082775 |
| C17 | C19 | 1.382261 |
| C18 | H44 | 1.082603 |
| C19 | H45 | 1.082011 |
| C20 | C22 | 1.492438 |
| C22 | C24 | 1.403089 |
| C22 | C25 | 1.391019 |
| C24 | C26 | 1.386398 |
| C24 | C27 | 1.504218 |
| C25 | C29 | 1.386001 |
| C25 | H46 | 1.080698 |
| C26 | C30 | 1.387461 |
| C26 | H47 | 1.080813 |
| C28 | H48 | 1.088965 |
| C28 | C31 | 1.507439 |
| C28 | H49 | 1.090382 |
| C29 | C30 | 1.382256 |
| C29 | H50 | 1.081444 |
| C30 | H51 | 1.081532 |
| C31 | H53 | 1.099661 |
| C31 | H52 | 1.098200 |
| C32 | H56 | 1.089764 |
| C32 | H55 | 1.096956 |
| C32 | H54 | 1.096642 |
Solvation input
| CPCM Dielectric | -0.03673435Eh |
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 | -1584.36000918 | Eh |
| Nuclear Repulsion | 3433.52234955 | Eh |
| Electronic Energy | -5017.88235873 | Eh |
| One Electron Energy | -8998.55943167 | Eh |
| Two Electron Energy | 3980.67707294 | Eh |
| Potential Energy | -3162.25094405 | Eh |
| Kinetic Energy | 1577.89093487 | Eh |
| Virial Ratio | 2.00409982 | |
| Dispersion correction | -0.032955054 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.83236 | -53.20504 | 1.62732 |
| y | 2.50112 | -1.19842 | 1.30270 |
| z | -5.87192 | 6.51615 | 0.64423 |
| μ [Debye] | 5.54569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.36000918 | Eh |
| Final Single Point Energy | -1584.39296423 | |
| CPCM Dielectric | -0.03673435 | Eh |
| Nuclear Repulsion | 3433.52234955 | Eh |
| Dispersion correction | -0.032955054 | Eh |
Report data
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