GENERAL INFO
| Title: | Cyflumetofen_CONF274_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347690 |
| 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 | 1.332959 |
| F2 | C27 | 1.335019 |
| F3 | C27 | 1.337428 |
| O4 | C28 | 1.432821 |
| O4 | C21 | 1.315246 |
| O5 | C20 | 1.195575 |
| O6 | C21 | 1.194776 |
| O7 | C32 | 1.404731 |
| O7 | C31 | 1.395981 |
| N8 | C23 | 1.148263 |
| C9 | C10 | 1.523305 |
| C9 | C11 | 1.534330 |
| C9 | C13 | 1.534603 |
| C9 | C12 | 1.528457 |
| C10 | C16 | 1.396680 |
| C10 | C17 | 1.389019 |
| C11 | H35 | 1.090896 |
| C11 | H33 | 1.091565 |
| C11 | H34 | 1.090303 |
| C12 | H37 | 1.091373 |
| C12 | H38 | 1.090664 |
| C12 | H36 | 1.091203 |
| C13 | H41 | 1.091119 |
| C13 | H40 | 1.090357 |
| C13 | H39 | 1.091588 |
| C14 | C15 | 1.528667 |
| C14 | C23 | 1.460782 |
| C14 | C21 | 1.543171 |
| C14 | C20 | 1.554999 |
| C15 | C18 | 1.393564 |
| C15 | C19 | 1.385370 |
| C16 | C18 | 1.381445 |
| C16 | H42 | 1.082780 |
| C17 | C19 | 1.389297 |
| C17 | H43 | 1.080821 |
| C18 | H44 | 1.081413 |
| C19 | H45 | 1.082379 |
| C20 | C22 | 1.499062 |
| C22 | C25 | 1.389746 |
| C22 | C24 | 1.397644 |
| C24 | C27 | 1.504745 |
| C24 | C26 | 1.386410 |
| C25 | C29 | 1.385853 |
| C25 | H46 | 1.080709 |
| C26 | C30 | 1.385990 |
| C26 | H47 | 1.080485 |
| C28 | H48 | 1.089224 |
| C28 | H49 | 1.091647 |
| C28 | C31 | 1.518583 |
| C29 | C30 | 1.382496 |
| C29 | H50 | 1.081420 |
| C30 | H51 | 1.081330 |
| C31 | H53 | 1.093906 |
| C31 | H52 | 1.099213 |
| C32 | H56 | 1.090155 |
| C32 | H54 | 1.093344 |
| C32 | H55 | 1.097378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32980163 | Eh |
| Nuclear Repulsion | 3434.15507685 | Eh |
| Electronic Energy | -5018.48487848 | Eh |
| One Electron Energy | -8997.43341910 | Eh |
| Two Electron Energy | 3978.94854062 | Eh |
| Potential Energy | -3162.30131271 | Eh |
| Kinetic Energy | 1577.97151107 | Eh |
| Virial Ratio | 2.00402941 | |
| Dispersion correction | -0.034938892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.11218 | -68.70997 | 2.40221 |
| y | -9.45702 | 10.48571 | 1.02869 |
| z | -13.08954 | 13.57239 | 0.48285 |
| μ [Debye] | 6.75465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32980163 | Eh |
| Final Single Point Energy | -1584.36474052 | |
| Nuclear Repulsion | 3434.15507685 | Eh |
| Dispersion correction | -0.034938892 | Eh |
Report data
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