GENERAL INFO
| Title: | Cyflumetofen_CONF616_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347495 |
| 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 | 1.336017 |
| F2 | C27 | 1.336226 |
| F3 | C27 | 1.339659 |
| O4 | C21 | 1.310238 |
| O4 | C28 | 1.441039 |
| O5 | C20 | 1.197954 |
| O6 | C21 | 1.197261 |
| O7 | C32 | 1.405110 |
| O7 | C31 | 1.402848 |
| N8 | C23 | 1.149067 |
| C9 | C11 | 1.533701 |
| C9 | C13 | 1.527692 |
| C9 | C10 | 1.523343 |
| C9 | C12 | 1.532969 |
| C10 | C17 | 1.394794 |
| C10 | C16 | 1.392258 |
| C11 | H34 | 1.091111 |
| C11 | H35 | 1.092266 |
| C11 | H33 | 1.091920 |
| C12 | H37 | 1.091726 |
| C12 | H38 | 1.090975 |
| C12 | H36 | 1.092220 |
| C13 | H41 | 1.091667 |
| C13 | H39 | 1.091848 |
| C13 | H40 | 1.091384 |
| C14 | C23 | 1.460169 |
| C14 | C15 | 1.516921 |
| C14 | C21 | 1.546621 |
| C14 | C20 | 1.577065 |
| C15 | C18 | 1.389168 |
| C15 | C19 | 1.389407 |
| C16 | H42 | 1.080988 |
| C16 | C18 | 1.385781 |
| C17 | H43 | 1.082882 |
| C17 | C19 | 1.385097 |
| C18 | H44 | 1.080522 |
| C19 | H45 | 1.082648 |
| C20 | C22 | 1.487731 |
| C22 | C25 | 1.390509 |
| C22 | C24 | 1.402243 |
| C24 | C27 | 1.506401 |
| C24 | C26 | 1.387634 |
| C25 | C29 | 1.384965 |
| C25 | H46 | 1.081567 |
| C26 | H47 | 1.080819 |
| C26 | C30 | 1.387208 |
| C28 | H49 | 1.090440 |
| C28 | H48 | 1.089098 |
| C28 | C31 | 1.507870 |
| C29 | C30 | 1.383093 |
| C29 | H50 | 1.081502 |
| C30 | H51 | 1.081572 |
| C31 | H52 | 1.098184 |
| C31 | H53 | 1.099688 |
| C32 | H54 | 1.090196 |
| C32 | H55 | 1.096745 |
| C32 | H56 | 1.096903 |
Solvation input
| CPCM Dielectric | -0.03804222Eh |
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 | -1584.35666772 | Eh |
| Nuclear Repulsion | 3449.96407210 | Eh |
| Electronic Energy | -5034.32073982 | Eh |
| One Electron Energy | -9030.84473869 | Eh |
| Two Electron Energy | 3996.52399887 | Eh |
| Potential Energy | -3162.25597213 | Eh |
| Kinetic Energy | 1577.89930441 | Eh |
| Virial Ratio | 2.00409238 | |
| Dispersion correction | -0.032826418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.87067 | -38.28962 | 1.58105 |
| y | -3.89246 | 5.61617 | 1.72371 |
| z | 2.09390 | -1.41093 | 0.68298 |
| μ [Debye] | 6.19351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35666772 | Eh |
| Final Single Point Energy | -1584.38949414 | |
| CPCM Dielectric | -0.03804222 | Eh |
| Nuclear Repulsion | 3449.9640721 | Eh |
| Dispersion correction | -0.032826418 | Eh |
Report data
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