GENERAL INFO
| Title: | Cyflumetofen_CONF149_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347575 |
| 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 | 1.339373 |
| F2 | C27 | 1.335689 |
| F3 | C27 | 1.336460 |
| O4 | C21 | 1.307838 |
| O4 | C28 | 1.438590 |
| O5 | C20 | 1.199021 |
| O6 | C21 | 1.198812 |
| O7 | C32 | 1.408931 |
| O7 | C31 | 1.403015 |
| N8 | C23 | 1.148372 |
| C9 | C10 | 1.523685 |
| C9 | C12 | 1.533299 |
| C9 | C11 | 1.527888 |
| C9 | C13 | 1.533525 |
| C10 | C17 | 1.392246 |
| C10 | C16 | 1.395491 |
| C11 | H33 | 1.091804 |
| C11 | H35 | 1.091414 |
| C11 | H34 | 1.091833 |
| C12 | H37 | 1.090944 |
| C12 | H38 | 1.091909 |
| C12 | H36 | 1.092200 |
| C13 | H40 | 1.091166 |
| C13 | H41 | 1.092258 |
| C13 | H39 | 1.091824 |
| C14 | C21 | 1.542189 |
| C14 | C23 | 1.459643 |
| C14 | C20 | 1.562183 |
| C14 | C15 | 1.524507 |
| C15 | C18 | 1.389708 |
| C15 | C19 | 1.388925 |
| C16 | H42 | 1.082948 |
| C16 | C18 | 1.384849 |
| C17 | C19 | 1.386322 |
| C17 | H43 | 1.080925 |
| C18 | H44 | 1.082649 |
| C19 | H45 | 1.080886 |
| C20 | C22 | 1.489372 |
| C22 | C25 | 1.390999 |
| C22 | C24 | 1.400237 |
| C24 | C27 | 1.504135 |
| C24 | C26 | 1.388079 |
| C25 | C29 | 1.384989 |
| C25 | H46 | 1.081979 |
| C26 | H47 | 1.081018 |
| C26 | C30 | 1.386767 |
| C28 | H48 | 1.089425 |
| C28 | H49 | 1.089663 |
| C28 | C31 | 1.514000 |
| C29 | C30 | 1.383559 |
| C29 | H50 | 1.081516 |
| C30 | H51 | 1.081743 |
| C31 | H53 | 1.092812 |
| C31 | H52 | 1.098689 |
| C32 | H55 | 1.094253 |
| C32 | H54 | 1.089974 |
| C32 | H56 | 1.096021 |
Solvation input
| CPCM Dielectric | -0.03930138Eh |
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 | -1584.35602292 | Eh |
| Nuclear Repulsion | 3497.00886894 | Eh |
| Electronic Energy | -5081.36489186 | Eh |
| One Electron Energy | -9124.53588768 | Eh |
| Two Electron Energy | 4043.17099582 | Eh |
| Potential Energy | -3162.25977528 | Eh |
| Kinetic Energy | 1577.90375236 | Eh |
| Virial Ratio | 2.00408914 | |
| Dispersion correction | -0.034408421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.57222 | -54.33720 | 2.23502 |
| y | -6.47657 | 9.04633 | 2.56976 |
| z | -15.44050 | 14.55259 | -0.88791 |
| μ [Debye] | 8.94603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35602292 | Eh |
| Final Single Point Energy | -1584.39043135 | |
| CPCM Dielectric | -0.03930138 | Eh |
| Nuclear Repulsion | 3497.00886894 | Eh |
| Dispersion correction | -0.034408421 | Eh |
Report data
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