GENERAL INFO
| Title: | coumoxystrobin_CONF281_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423142 |
| 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 | 1.345951 |
| O1 | C14 | 1.356923 |
| O2 | C18 | 1.341833 |
| O2 | C21 | 1.416775 |
| O3 | C14 | 1.202649 |
| O4 | C31 | 1.418889 |
| O4 | C29 | 1.335447 |
| O5 | C30 | 1.321392 |
| O5 | C32 | 1.419982 |
| O6 | C29 | 1.205732 |
| C7 | H33 | 1.090168 |
| C7 | H34 | 1.091897 |
| C7 | C8 | 1.501047 |
| C7 | C9 | 1.534457 |
| C8 | C14 | 1.462709 |
| C8 | C10 | 1.357285 |
| C9 | C12 | 1.530834 |
| C9 | H36 | 1.093066 |
| C9 | H35 | 1.092200 |
| C10 | C11 | 1.447737 |
| C10 | C15 | 1.496997 |
| C11 | C13 | 1.390472 |
| C11 | C16 | 1.402654 |
| C12 | H38 | 1.092961 |
| C12 | H37 | 1.094928 |
| C12 | C20 | 1.524983 |
| C13 | C17 | 1.386249 |
| C15 | H39 | 1.091079 |
| C15 | H40 | 1.084452 |
| C15 | H41 | 1.092001 |
| C16 | H42 | 1.081306 |
| C16 | C19 | 1.373632 |
| C17 | H43 | 1.078786 |
| C17 | C18 | 1.384919 |
| C18 | C19 | 1.401866 |
| C19 | H44 | 1.081521 |
| C20 | H47 | 1.090693 |
| C20 | H45 | 1.088635 |
| C20 | H46 | 1.091151 |
| C21 | H48 | 1.094880 |
| C21 | H49 | 1.090674 |
| C21 | C22 | 1.508354 |
| C22 | C23 | 1.397552 |
| C22 | C24 | 1.390984 |
| C23 | C26 | 1.482233 |
| C23 | C25 | 1.393048 |
| C24 | C27 | 1.383938 |
| C24 | H50 | 1.082613 |
| C25 | H51 | 1.082307 |
| C25 | C28 | 1.383582 |
| C26 | C30 | 1.345369 |
| C26 | C29 | 1.472742 |
| C27 | H52 | 1.081998 |
| C27 | C28 | 1.386169 |
| C28 | H53 | 1.081944 |
| C30 | H54 | 1.088774 |
| C31 | H55 | 1.090617 |
| C31 | H57 | 1.090352 |
| C31 | H56 | 1.086868 |
| C32 | H60 | 1.091841 |
| C32 | H59 | 1.092294 |
| C32 | H58 | 1.085619 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10610641 | Eh |
| Nuclear Repulsion | 3298.67075015 | Eh |
| Electronic Energy | -4757.77685656 | Eh |
| One Electron Energy | -8547.73402284 | Eh |
| Two Electron Energy | 3789.95716628 | Eh |
| Potential Energy | -2912.01791967 | Eh |
| Kinetic Energy | 1452.91181326 | Eh |
| Virial Ratio | 2.00426336 | |
| Dispersion correction | -0.034252910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.22508 | -24.89421 | 0.33087 |
| y | 3.67048 | -2.50414 | 1.16634 |
| z | -9.76343 | 9.64670 | -0.11673 |
| μ [Debye] | 3.09583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10610641 | Eh |
| Final Single Point Energy | -1459.14035932 | |
| Nuclear Repulsion | 3298.67075015 | Eh |
| Dispersion correction | -0.034252910 | Eh |
Report data
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