GENERAL INFO
| Title: | coumoxystrobin_CONF62_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423120 |
| 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 | 1.346093 |
| O1 | C14 | 1.357555 |
| O2 | C18 | 1.341678 |
| O2 | C21 | 1.416351 |
| O3 | C14 | 1.202440 |
| O4 | C31 | 1.418966 |
| O4 | C29 | 1.335545 |
| O5 | C30 | 1.321734 |
| O5 | C32 | 1.419900 |
| O6 | C29 | 1.205776 |
| C7 | H33 | 1.090710 |
| C7 | H34 | 1.090736 |
| C7 | C8 | 1.502429 |
| C7 | C9 | 1.533269 |
| C8 | C14 | 1.463494 |
| C8 | C10 | 1.357561 |
| C9 | H36 | 1.094232 |
| C9 | H35 | 1.092801 |
| C9 | C12 | 1.523371 |
| C10 | C11 | 1.447841 |
| C10 | C15 | 1.497124 |
| C11 | C13 | 1.390269 |
| C11 | C16 | 1.402441 |
| C12 | H37 | 1.093733 |
| C12 | H38 | 1.094981 |
| C12 | C20 | 1.521964 |
| C13 | C17 | 1.386634 |
| C15 | H41 | 1.084406 |
| C15 | H40 | 1.091292 |
| C15 | H39 | 1.091582 |
| C16 | H42 | 1.081360 |
| C16 | C19 | 1.373629 |
| C17 | H43 | 1.078903 |
| C17 | C18 | 1.385197 |
| C18 | C19 | 1.401967 |
| C19 | H44 | 1.081533 |
| C20 | H45 | 1.091129 |
| C20 | H47 | 1.091039 |
| C20 | H46 | 1.090121 |
| C21 | H48 | 1.094963 |
| C21 | H49 | 1.090789 |
| C21 | C22 | 1.508184 |
| C22 | C23 | 1.397433 |
| C22 | C24 | 1.390948 |
| C23 | C26 | 1.482262 |
| C23 | C25 | 1.392811 |
| C24 | C27 | 1.384039 |
| C24 | H50 | 1.082495 |
| C25 | H51 | 1.082248 |
| C25 | C28 | 1.383642 |
| C26 | C30 | 1.345262 |
| C26 | C29 | 1.472608 |
| C27 | H52 | 1.081988 |
| C27 | C28 | 1.385987 |
| C28 | H53 | 1.081907 |
| C30 | H54 | 1.088759 |
| C31 | H55 | 1.090633 |
| C31 | H57 | 1.090214 |
| C31 | H56 | 1.086681 |
| C32 | H59 | 1.092394 |
| C32 | H58 | 1.092403 |
| C32 | H60 | 1.086037 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11032103 | Eh |
| Nuclear Repulsion | 3260.15110865 | Eh |
| Electronic Energy | -4719.26142968 | Eh |
| One Electron Energy | -8470.65306216 | Eh |
| Two Electron Energy | 3751.39163248 | Eh |
| Potential Energy | -2912.01491509 | Eh |
| Kinetic Energy | 1452.90459405 | Eh |
| Virial Ratio | 2.00427126 | |
| Dispersion correction | -0.032835108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.13298 | -28.81677 | 0.31621 |
| y | 3.17550 | -2.00531 | 1.17019 |
| z | -9.85466 | 9.78768 | -0.06698 |
| μ [Debye] | 3.08576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11032103 | Eh |
| Final Single Point Energy | -1459.14315614 | |
| Nuclear Repulsion | 3260.15110865 | Eh |
| Dispersion correction | -0.032835108 | Eh |
Report data
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