GENERAL INFO
| Title: | Cyflumetofen_CONF951_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347582 |
| 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 | 1.334515 |
| F2 | C27 | 1.335738 |
| F3 | C27 | 1.335301 |
| O4 | C28 | 1.428098 |
| O4 | C21 | 1.314870 |
| O5 | C20 | 1.196002 |
| O6 | C21 | 1.194115 |
| O7 | C32 | 1.400052 |
| O7 | C31 | 1.397696 |
| N8 | C23 | 1.148513 |
| C9 | C13 | 1.534217 |
| C9 | C10 | 1.523374 |
| C9 | C12 | 1.534086 |
| C9 | C11 | 1.528588 |
| C10 | C17 | 1.393443 |
| C10 | C16 | 1.391851 |
| C11 | H35 | 1.090820 |
| C11 | H34 | 1.091412 |
| C11 | H33 | 1.091192 |
| C12 | H38 | 1.090323 |
| C12 | H37 | 1.091709 |
| C12 | H36 | 1.091126 |
| C13 | H41 | 1.091874 |
| C13 | H40 | 1.090437 |
| C13 | H39 | 1.090770 |
| C14 | C21 | 1.543546 |
| C14 | C23 | 1.459005 |
| C14 | C20 | 1.556353 |
| C14 | C15 | 1.525831 |
| C15 | C18 | 1.390912 |
| C15 | C19 | 1.389227 |
| C16 | H42 | 1.080727 |
| C16 | C18 | 1.385231 |
| C17 | H43 | 1.082834 |
| C17 | C19 | 1.384306 |
| C18 | H44 | 1.081597 |
| C19 | H45 | 1.081964 |
| C20 | C22 | 1.499251 |
| C22 | C25 | 1.389842 |
| C22 | C24 | 1.396246 |
| C24 | C27 | 1.503378 |
| C24 | C26 | 1.386562 |
| C25 | C29 | 1.386041 |
| C25 | H46 | 1.080813 |
| C26 | H47 | 1.080660 |
| C26 | C30 | 1.385702 |
| C28 | C31 | 1.510959 |
| C28 | H48 | 1.091079 |
| C28 | H49 | 1.089211 |
| C29 | C30 | 1.383007 |
| C29 | H50 | 1.081538 |
| C30 | H51 | 1.081373 |
| C31 | H52 | 1.101602 |
| C31 | H53 | 1.098767 |
| C32 | H56 | 1.096339 |
| C32 | H55 | 1.097683 |
| C32 | H54 | 1.089248 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33172631 | Eh |
| Nuclear Repulsion | 3443.08189357 | Eh |
| Electronic Energy | -5027.41361988 | Eh |
| One Electron Energy | -9016.10548434 | Eh |
| Two Electron Energy | 3988.69186446 | Eh |
| Potential Energy | -3162.31098791 | Eh |
| Kinetic Energy | 1577.97926161 | Eh |
| Virial Ratio | 2.00402570 | |
| Dispersion correction | -0.033351631 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.04300 | -60.97832 | 2.06468 |
| y | 3.01086 | -1.82390 | 1.18696 |
| z | -16.26131 | 15.66923 | -0.59208 |
| μ [Debye] | 6.23768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33172631 | Eh |
| Final Single Point Energy | -1584.36507794 | |
| Nuclear Repulsion | 3443.08189357 | Eh |
| Dispersion correction | -0.033351631 | Eh |
Report data
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