GENERAL INFO
| Title: | coumoxystrobin_CONF172_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423207 |
| 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 | C14 | 1.359723 |
| O1 | C13 | 1.345610 |
| O2 | C18 | 1.343462 |
| O2 | C21 | 1.413726 |
| O3 | C14 | 1.200614 |
| O4 | C29 | 1.330036 |
| O4 | C31 | 1.424389 |
| O5 | C30 | 1.328449 |
| O5 | C32 | 1.414504 |
| O6 | C29 | 1.205484 |
| C7 | H33 | 1.091971 |
| C7 | C8 | 1.501456 |
| C7 | H34 | 1.090746 |
| C7 | C9 | 1.529432 |
| C8 | C10 | 1.355926 |
| C8 | C14 | 1.462476 |
| C9 | H35 | 1.095262 |
| C9 | H36 | 1.093495 |
| C9 | C12 | 1.522812 |
| C10 | C15 | 1.496918 |
| C10 | C11 | 1.447163 |
| C11 | C16 | 1.402091 |
| C11 | C13 | 1.390376 |
| C12 | C20 | 1.521608 |
| C12 | H37 | 1.094680 |
| C12 | H38 | 1.093784 |
| C13 | C17 | 1.387886 |
| C15 | H40 | 1.091723 |
| C15 | H41 | 1.085370 |
| C15 | H39 | 1.091245 |
| C16 | H42 | 1.081499 |
| C16 | C19 | 1.373658 |
| C17 | C18 | 1.384933 |
| C17 | H43 | 1.080206 |
| C18 | C19 | 1.401952 |
| C19 | H44 | 1.081544 |
| C20 | H46 | 1.090120 |
| C20 | H47 | 1.091316 |
| C20 | H45 | 1.090962 |
| C21 | H49 | 1.095066 |
| C21 | C22 | 1.508200 |
| C21 | H48 | 1.091567 |
| C22 | C24 | 1.391607 |
| C22 | C23 | 1.396859 |
| C23 | C25 | 1.392671 |
| C23 | C26 | 1.482115 |
| C24 | C27 | 1.383585 |
| C24 | H50 | 1.082262 |
| C25 | H51 | 1.082477 |
| C25 | C28 | 1.382703 |
| C26 | C29 | 1.478686 |
| C26 | C30 | 1.340238 |
| C27 | H52 | 1.082009 |
| C27 | C28 | 1.386807 |
| C28 | H53 | 1.081917 |
| C30 | H54 | 1.088305 |
| C31 | H55 | 1.090034 |
| C31 | H57 | 1.085026 |
| C31 | H56 | 1.089423 |
| C32 | H60 | 1.093106 |
| C32 | H59 | 1.086844 |
| C32 | H58 | 1.092509 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10980865 | Eh |
| Nuclear Repulsion | 3213.43378083 | Eh |
| Electronic Energy | -4672.54358948 | Eh |
| One Electron Energy | -8377.41798459 | Eh |
| Two Electron Energy | 3704.87439511 | Eh |
| Potential Energy | -2912.02095516 | Eh |
| Kinetic Energy | 1452.91114651 | Eh |
| Virial Ratio | 2.00426637 | |
| Dispersion correction | -0.031580347 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.97255 | -32.41315 | -0.44060 |
| y | -3.55290 | 4.74816 | 1.19526 |
| z | 3.24335 | -4.63961 | -1.39626 |
| μ [Debye] | 4.80415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10980865 | Eh |
| Final Single Point Energy | -1459.141389 | |
| Nuclear Repulsion | 3213.43378083 | Eh |
| Dispersion correction | -0.031580347 | Eh |
Report data
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