GENERAL INFO
| Title: | coumoxystrobin_CONF155_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423212 |
| 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 | 1.359306 |
| O1 | C13 | 1.344911 |
| O2 | C18 | 1.342527 |
| O2 | C21 | 1.414815 |
| O3 | C14 | 1.201708 |
| O4 | C31 | 1.424648 |
| O4 | C29 | 1.328972 |
| O5 | C30 | 1.329115 |
| O5 | C32 | 1.413794 |
| O6 | C29 | 1.205360 |
| C7 | C8 | 1.504516 |
| C7 | H34 | 1.092575 |
| C7 | H33 | 1.089307 |
| C7 | C9 | 1.534101 |
| C8 | C14 | 1.462667 |
| C8 | C10 | 1.357297 |
| C9 | H35 | 1.093899 |
| C9 | H36 | 1.094740 |
| C9 | C12 | 1.525859 |
| C10 | C11 | 1.445595 |
| C10 | C15 | 1.497072 |
| C11 | C13 | 1.390076 |
| C11 | C16 | 1.402108 |
| C12 | H38 | 1.093732 |
| C12 | C20 | 1.522245 |
| C12 | H37 | 1.093305 |
| C13 | C17 | 1.387108 |
| C15 | H39 | 1.091268 |
| C15 | H41 | 1.085209 |
| C15 | H40 | 1.091701 |
| C16 | C19 | 1.373340 |
| C16 | H42 | 1.081493 |
| C17 | C18 | 1.385286 |
| C17 | H43 | 1.079687 |
| C18 | C19 | 1.402003 |
| C19 | H44 | 1.081559 |
| C20 | H46 | 1.091859 |
| C20 | H45 | 1.090256 |
| C20 | H47 | 1.088559 |
| C21 | C22 | 1.508225 |
| C21 | H49 | 1.094899 |
| C21 | H48 | 1.091081 |
| C22 | C23 | 1.397148 |
| C22 | C24 | 1.392037 |
| C23 | C26 | 1.481166 |
| C23 | C25 | 1.393735 |
| C24 | H50 | 1.082454 |
| C24 | C27 | 1.382988 |
| C25 | H51 | 1.082501 |
| C25 | C28 | 1.382282 |
| C26 | C29 | 1.479347 |
| C26 | C30 | 1.340690 |
| C27 | H52 | 1.082002 |
| C27 | C28 | 1.387096 |
| C28 | H53 | 1.081886 |
| C30 | H54 | 1.088186 |
| C31 | H55 | 1.089292 |
| C31 | H57 | 1.089943 |
| C31 | H56 | 1.084777 |
| C32 | H58 | 1.092996 |
| C32 | H59 | 1.092741 |
| C32 | H60 | 1.086836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10747383 | Eh |
| Nuclear Repulsion | 3273.87875031 | Eh |
| Electronic Energy | -4732.98622414 | Eh |
| One Electron Energy | -8498.38919040 | Eh |
| Two Electron Energy | 3765.40296625 | Eh |
| Potential Energy | -2912.02329062 | Eh |
| Kinetic Energy | 1452.91581679 | Eh |
| Virial Ratio | 2.00426154 | |
| Dispersion correction | -0.033191192 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.35891 | -24.03669 | -0.67778 |
| y | 0.88688 | 0.81581 | 1.70268 |
| z | 10.28195 | -11.00094 | -0.71900 |
| μ [Debye] | 5.00384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10747383 | Eh |
| Final Single Point Energy | -1459.14066502 | |
| Nuclear Repulsion | 3273.87875031 | Eh |
| Dispersion correction | -0.033191192 | Eh |
Report data
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