GENERAL INFO
| Title: | coumoxystrobin_CONF226_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423176 |
| 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 | 1.345709 |
| O1 | C14 | 1.359075 |
| O2 | C21 | 1.414621 |
| O2 | C18 | 1.343052 |
| O3 | C14 | 1.201019 |
| O4 | C31 | 1.424080 |
| O4 | C29 | 1.329011 |
| O5 | C32 | 1.413485 |
| O5 | C30 | 1.328983 |
| O6 | C29 | 1.205357 |
| C7 | C9 | 1.532967 |
| C7 | C8 | 1.502524 |
| C7 | H34 | 1.090781 |
| C7 | H33 | 1.090969 |
| C8 | C14 | 1.464260 |
| C8 | C10 | 1.357021 |
| C9 | H36 | 1.092703 |
| C9 | C12 | 1.523199 |
| C9 | H35 | 1.094157 |
| C10 | C15 | 1.496977 |
| C10 | C11 | 1.447965 |
| C11 | C13 | 1.390275 |
| C11 | C16 | 1.402069 |
| C12 | C20 | 1.522084 |
| C12 | H38 | 1.093717 |
| C12 | H37 | 1.094937 |
| C13 | C17 | 1.387414 |
| C15 | H40 | 1.084396 |
| C15 | H39 | 1.091574 |
| C15 | H41 | 1.091447 |
| C16 | H42 | 1.081388 |
| C16 | C19 | 1.373562 |
| C17 | C18 | 1.385340 |
| C17 | H43 | 1.079806 |
| C18 | C19 | 1.401832 |
| C19 | H44 | 1.081579 |
| C20 | H45 | 1.091214 |
| C20 | H46 | 1.090995 |
| C20 | H47 | 1.090176 |
| C21 | C22 | 1.507914 |
| C21 | H49 | 1.095000 |
| C21 | H48 | 1.090927 |
| C22 | C24 | 1.392374 |
| C22 | C23 | 1.397381 |
| C23 | C26 | 1.481131 |
| C23 | C25 | 1.394185 |
| C24 | H50 | 1.082465 |
| C24 | C27 | 1.382608 |
| C25 | H51 | 1.082475 |
| C25 | C28 | 1.382020 |
| C26 | C30 | 1.340972 |
| C26 | C29 | 1.480326 |
| C27 | H52 | 1.081985 |
| C27 | C28 | 1.387211 |
| C28 | H53 | 1.081876 |
| C30 | H54 | 1.088175 |
| C31 | H57 | 1.084716 |
| C31 | H55 | 1.089883 |
| C31 | H56 | 1.089125 |
| C32 | H60 | 1.086897 |
| C32 | H59 | 1.092631 |
| C32 | H58 | 1.093007 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10868215 | Eh |
| Nuclear Repulsion | 3258.10939261 | Eh |
| Electronic Energy | -4717.21807476 | Eh |
| One Electron Energy | -8466.78815487 | Eh |
| Two Electron Energy | 3749.57008011 | Eh |
| Potential Energy | -2912.02026280 | Eh |
| Kinetic Energy | 1452.91158065 | Eh |
| Virial Ratio | 2.00426530 | |
| Dispersion correction | -0.032726057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.07060 | -26.60943 | -0.53883 |
| y | 4.12015 | -2.37606 | 1.74409 |
| z | 10.40293 | -10.98643 | -0.58350 |
| μ [Debye] | 4.87115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10868215 | Eh |
| Final Single Point Energy | -1459.14140821 | |
| Nuclear Repulsion | 3258.10939261 | Eh |
| Dispersion correction | -0.032726057 | Eh |
Report data
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