GENERAL INFO
| Title: | coumoxystrobin_CONF277_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423145 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C13 | 1.346006 |
| O1 | C14 | 1.357154 |
| O2 | C18 | 1.341730 |
| O2 | C21 | 1.416550 |
| O3 | C14 | 1.202514 |
| O4 | C29 | 1.335397 |
| O4 | C31 | 1.419014 |
| O5 | C30 | 1.321690 |
| O5 | C32 | 1.419923 |
| O6 | C29 | 1.205723 |
| C7 | H33 | 1.090200 |
| C7 | H34 | 1.091920 |
| C7 | C8 | 1.501505 |
| C7 | C9 | 1.534225 |
| C8 | C14 | 1.463090 |
| C8 | C10 | 1.357367 |
| C9 | H36 | 1.093135 |
| C9 | C12 | 1.530455 |
| C9 | H35 | 1.092125 |
| C10 | C11 | 1.447880 |
| C10 | C15 | 1.497176 |
| C11 | C13 | 1.390420 |
| C11 | C16 | 1.402649 |
| C12 | H38 | 1.092989 |
| C12 | C20 | 1.524889 |
| C12 | H37 | 1.095057 |
| C13 | C17 | 1.386505 |
| C15 | H39 | 1.084402 |
| C15 | H41 | 1.091173 |
| C15 | H40 | 1.091927 |
| C16 | H42 | 1.081318 |
| C16 | C19 | 1.373641 |
| C17 | H43 | 1.078849 |
| C17 | C18 | 1.384997 |
| C18 | C19 | 1.402006 |
| C19 | H44 | 1.081528 |
| C20 | H46 | 1.090698 |
| C20 | H47 | 1.088587 |
| C20 | H45 | 1.091175 |
| C21 | H48 | 1.094928 |
| C21 | H49 | 1.090753 |
| C21 | C22 | 1.508163 |
| C22 | C23 | 1.397575 |
| C22 | C24 | 1.390976 |
| C23 | C26 | 1.482428 |
| C23 | C25 | 1.392976 |
| C24 | C27 | 1.384003 |
| C24 | H50 | 1.082572 |
| C25 | H51 | 1.082326 |
| C25 | C28 | 1.383614 |
| C26 | C30 | 1.345154 |
| C26 | C29 | 1.472743 |
| C27 | H52 | 1.081996 |
| C27 | C28 | 1.386092 |
| C28 | H53 | 1.081937 |
| C30 | H54 | 1.088777 |
| C31 | H57 | 1.090634 |
| C31 | H56 | 1.090335 |
| C31 | H55 | 1.086822 |
| C32 | H59 | 1.092340 |
| C32 | H60 | 1.092071 |
| C32 | H58 | 1.085694 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10626219 | Eh |
| Nuclear Repulsion | 3291.21888125 | Eh |
| Electronic Energy | -4750.32514344 | Eh |
| One Electron Energy | -8532.82524212 | Eh |
| Two Electron Energy | 3782.50009868 | Eh |
| Potential Energy | -2912.01306751 | Eh |
| Kinetic Energy | 1452.90680533 | Eh |
| Virial Ratio | 2.00426693 | |
| Dispersion correction | -0.034099838 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.73189 | -25.40659 | 0.32530 |
| y | 3.69099 | -2.53052 | 1.16048 |
| z | -9.03868 | 8.98536 | -0.05332 |
| μ [Debye] | 3.06639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10626219 | Eh |
| Final Single Point Energy | -1459.14036203 | |
| Nuclear Repulsion | 3291.21888125 | Eh |
| Dispersion correction | -0.034099838 | Eh |
Report data
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