GENERAL INFO
| Title: | Cyflumetofen_CONF417_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347539 |
| 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 | 1.335587 |
| F2 | C27 | 1.339200 |
| F3 | C27 | 1.335819 |
| O4 | C28 | 1.438936 |
| O4 | C21 | 1.310378 |
| O5 | C20 | 1.197051 |
| O6 | C21 | 1.199271 |
| O7 | C32 | 1.405394 |
| O7 | C31 | 1.403331 |
| N8 | C23 | 1.148967 |
| C9 | C12 | 1.527915 |
| C9 | C10 | 1.523525 |
| C9 | C13 | 1.532978 |
| C9 | C11 | 1.533871 |
| C10 | C16 | 1.391781 |
| C10 | C17 | 1.395036 |
| C11 | H34 | 1.091069 |
| C11 | H35 | 1.092302 |
| C11 | H33 | 1.092232 |
| C12 | H36 | 1.091337 |
| C12 | H38 | 1.091798 |
| C12 | H37 | 1.091748 |
| C13 | H40 | 1.091745 |
| C13 | H41 | 1.092245 |
| C13 | H39 | 1.090988 |
| C14 | C23 | 1.459780 |
| C14 | C21 | 1.534792 |
| C14 | C20 | 1.565495 |
| C14 | C15 | 1.531503 |
| C15 | C19 | 1.391074 |
| C15 | C18 | 1.388490 |
| C16 | C18 | 1.386550 |
| C16 | H42 | 1.080949 |
| C17 | H43 | 1.082941 |
| C17 | C19 | 1.385089 |
| C18 | H44 | 1.078646 |
| C19 | H45 | 1.082687 |
| C20 | C22 | 1.493904 |
| C22 | C25 | 1.390824 |
| C22 | C24 | 1.404567 |
| C24 | C27 | 1.505362 |
| C24 | C26 | 1.386427 |
| C25 | H46 | 1.081438 |
| C25 | C29 | 1.386824 |
| C26 | H47 | 1.080655 |
| C26 | C30 | 1.387885 |
| C28 | H49 | 1.090446 |
| C28 | C31 | 1.507429 |
| C28 | H48 | 1.088828 |
| C29 | H50 | 1.081486 |
| C29 | C30 | 1.381051 |
| C30 | H51 | 1.081505 |
| C31 | H53 | 1.099482 |
| C31 | H52 | 1.098242 |
| C32 | H56 | 1.089813 |
| C32 | H55 | 1.096925 |
| C32 | H54 | 1.096506 |
Solvation input
| CPCM Dielectric | -0.03720419Eh |
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 | -1584.35687160 | Eh |
| Nuclear Repulsion | 3478.56143119 | Eh |
| Electronic Energy | -5062.91830279 | Eh |
| One Electron Energy | -9087.57658407 | Eh |
| Two Electron Energy | 4024.65828128 | Eh |
| Potential Energy | -3162.24511333 | Eh |
| Kinetic Energy | 1577.88824173 | Eh |
| Virial Ratio | 2.00409955 | |
| Dispersion correction | -0.034952790 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.32702 | -49.37263 | -1.04561 |
| y | -19.44360 | 18.83907 | -0.60453 |
| z | -26.60947 | 23.96175 | -2.64772 |
| μ [Debye] | 7.39711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3568716 | Eh |
| Final Single Point Energy | -1584.39182439 | |
| CPCM Dielectric | -0.03720419 | Eh |
| Nuclear Repulsion | 3478.56143119 | Eh |
| Dispersion correction | -0.034952790 | Eh |
Report data
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