GENERAL INFO
| Title: | Cyflumetofen_CONF274_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347558 |
| 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 | 1.336855 |
| F2 | C27 | 1.334827 |
| F3 | C27 | 1.341114 |
| O4 | C28 | 1.441331 |
| O4 | C21 | 1.306732 |
| O5 | C20 | 1.198723 |
| O6 | C21 | 1.200243 |
| O7 | C32 | 1.409800 |
| O7 | C31 | 1.402809 |
| N8 | C23 | 1.148096 |
| C9 | C10 | 1.523506 |
| C9 | C11 | 1.532983 |
| C9 | C13 | 1.534763 |
| C9 | C12 | 1.527708 |
| C10 | C16 | 1.397036 |
| C10 | C17 | 1.390898 |
| C11 | H35 | 1.091821 |
| C11 | H33 | 1.092023 |
| C11 | H34 | 1.090774 |
| C12 | H38 | 1.091431 |
| C12 | H37 | 1.091894 |
| C12 | H36 | 1.091558 |
| C13 | H40 | 1.091291 |
| C13 | H39 | 1.092435 |
| C13 | H41 | 1.092105 |
| C14 | C15 | 1.529644 |
| C14 | C23 | 1.461128 |
| C14 | C21 | 1.543201 |
| C14 | C20 | 1.556420 |
| C15 | C18 | 1.391988 |
| C15 | C19 | 1.386950 |
| C16 | C18 | 1.382922 |
| C16 | H42 | 1.082836 |
| C17 | H43 | 1.081318 |
| C17 | C19 | 1.389027 |
| C18 | H44 | 1.081904 |
| C19 | H45 | 1.083022 |
| C20 | C22 | 1.493397 |
| C22 | C25 | 1.390248 |
| C22 | C24 | 1.401185 |
| C24 | C27 | 1.504158 |
| C24 | C26 | 1.386940 |
| C25 | H46 | 1.081674 |
| C25 | C29 | 1.386349 |
| C26 | C30 | 1.387534 |
| C26 | H47 | 1.080969 |
| C28 | H48 | 1.089333 |
| C28 | H49 | 1.090793 |
| C28 | C31 | 1.516755 |
| C29 | C30 | 1.382782 |
| C29 | H50 | 1.081586 |
| C30 | H51 | 1.081622 |
| C31 | H53 | 1.092700 |
| C31 | H52 | 1.099051 |
| C32 | H54 | 1.094048 |
| C32 | H56 | 1.090660 |
| C32 | H55 | 1.096306 |
Solvation input
| CPCM Dielectric | -0.03776910Eh |
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 | -1584.35538603 | Eh |
| Nuclear Repulsion | 3423.49627369 | Eh |
| Electronic Energy | -5007.85165972 | Eh |
| One Electron Energy | -8976.59897809 | Eh |
| Two Electron Energy | 3968.74731837 | Eh |
| Potential Energy | -3162.23568763 | Eh |
| Kinetic Energy | 1577.88030160 | Eh |
| Virial Ratio | 2.00410366 | |
| Dispersion correction | -0.035001280 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.91397 | -68.82507 | 3.08890 |
| y | -9.98942 | 11.50347 | 1.51405 |
| z | -13.45015 | 14.23535 | 0.78521 |
| μ [Debye] | 8.96870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35538603 | Eh |
| Final Single Point Energy | -1584.39038731 | |
| CPCM Dielectric | -0.0377691 | Eh |
| Nuclear Repulsion | 3423.49627369 | Eh |
| Dispersion correction | -0.035001280 | Eh |
Report data
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