GENERAL INFO
| Title: | Cyflumetofen_CONF180_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347570 |
| 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 | 1.336647 |
| F2 | C27 | 1.335511 |
| F3 | C27 | 1.338755 |
| O4 | C21 | 1.311338 |
| O4 | C28 | 1.438247 |
| O5 | C20 | 1.200024 |
| O6 | C21 | 1.195028 |
| O7 | C32 | 1.409003 |
| O7 | C31 | 1.403175 |
| N8 | C23 | 1.148852 |
| C9 | C13 | 1.534198 |
| C9 | C10 | 1.523448 |
| C9 | C11 | 1.533464 |
| C9 | C12 | 1.527369 |
| C10 | C16 | 1.397347 |
| C10 | C17 | 1.390279 |
| C11 | H35 | 1.090878 |
| C11 | H34 | 1.092142 |
| C11 | H33 | 1.091776 |
| C12 | H36 | 1.091667 |
| C12 | H38 | 1.091406 |
| C12 | H37 | 1.091769 |
| C13 | H40 | 1.091079 |
| C13 | H39 | 1.092197 |
| C13 | H41 | 1.091853 |
| C14 | C15 | 1.523183 |
| C14 | C23 | 1.459583 |
| C14 | C21 | 1.549523 |
| C14 | C20 | 1.556614 |
| C15 | C19 | 1.386236 |
| C15 | C18 | 1.393787 |
| C16 | H42 | 1.082777 |
| C16 | C18 | 1.381662 |
| C17 | H43 | 1.081217 |
| C17 | C19 | 1.390019 |
| C18 | H44 | 1.081481 |
| C19 | H45 | 1.082618 |
| C20 | C22 | 1.489648 |
| C22 | C24 | 1.402186 |
| C22 | C25 | 1.390485 |
| C24 | C26 | 1.386896 |
| C24 | C27 | 1.505019 |
| C25 | C29 | 1.386017 |
| C25 | H46 | 1.081708 |
| C26 | H47 | 1.080863 |
| C26 | C30 | 1.387548 |
| C28 | H48 | 1.090281 |
| C28 | C31 | 1.513288 |
| C28 | H49 | 1.089518 |
| C29 | H50 | 1.081528 |
| C29 | C30 | 1.382697 |
| C30 | H51 | 1.081610 |
| C31 | H53 | 1.098703 |
| C31 | H52 | 1.092892 |
| C32 | H54 | 1.096240 |
| C32 | H55 | 1.094374 |
| C32 | H56 | 1.089790 |
Solvation input
| CPCM Dielectric | -0.03665293Eh |
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 | -1584.35853855 | Eh |
| Nuclear Repulsion | 3391.54844862 | Eh |
| Electronic Energy | -4975.90698717 | Eh |
| One Electron Energy | -8914.37717697 | Eh |
| Two Electron Energy | 3938.47018980 | Eh |
| Potential Energy | -3162.25435257 | Eh |
| Kinetic Energy | 1577.89581402 | Eh |
| Virial Ratio | 2.00409579 | |
| Dispersion correction | -0.031819048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.29929 | -57.37926 | 0.92004 |
| y | -20.09245 | 20.48924 | 0.39679 |
| z | -5.69050 | 6.59345 | 0.90296 |
| μ [Debye] | 3.42836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35853855 | Eh |
| Final Single Point Energy | -1584.3903576 | |
| CPCM Dielectric | -0.03665293 | Eh |
| Nuclear Repulsion | 3391.54844862 | Eh |
| Dispersion correction | -0.031819048 | Eh |
Report data
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