GENERAL INFO
| Title: | coumoxystrobin_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423129 |
| 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 | 1.358482 |
| O1 | C13 | 1.345826 |
| O2 | C18 | 1.341571 |
| O2 | C21 | 1.416791 |
| O3 | C14 | 1.202410 |
| O4 | C31 | 1.419078 |
| O4 | C29 | 1.335585 |
| O5 | C30 | 1.321475 |
| O5 | C32 | 1.420329 |
| O6 | C29 | 1.205893 |
| C7 | H33 | 1.092228 |
| C7 | C9 | 1.532756 |
| C7 | H34 | 1.089842 |
| C7 | C8 | 1.503819 |
| C8 | C10 | 1.356899 |
| C8 | C14 | 1.461981 |
| C9 | H35 | 1.094535 |
| C9 | C12 | 1.523416 |
| C9 | H36 | 1.095221 |
| C10 | C15 | 1.497144 |
| C10 | C11 | 1.446018 |
| C11 | C13 | 1.390302 |
| C11 | C16 | 1.402380 |
| C12 | H38 | 1.093258 |
| C12 | H37 | 1.092614 |
| C12 | C20 | 1.521945 |
| C13 | C17 | 1.386402 |
| C15 | H39 | 1.091148 |
| C15 | H40 | 1.085367 |
| C15 | H41 | 1.091709 |
| C16 | H42 | 1.081521 |
| C16 | C19 | 1.373728 |
| C17 | H43 | 1.078861 |
| C17 | C18 | 1.385144 |
| C18 | C19 | 1.402132 |
| C19 | H44 | 1.081544 |
| C20 | H46 | 1.090039 |
| C20 | H47 | 1.091391 |
| C20 | H45 | 1.091569 |
| C21 | H48 | 1.094794 |
| C21 | H49 | 1.090781 |
| C21 | C22 | 1.508295 |
| C22 | C23 | 1.397770 |
| C22 | C24 | 1.391088 |
| C23 | C26 | 1.482575 |
| C23 | C25 | 1.392983 |
| C24 | C27 | 1.383993 |
| C24 | H50 | 1.082709 |
| C25 | H51 | 1.082344 |
| C25 | C28 | 1.383604 |
| C26 | C30 | 1.345316 |
| C26 | C29 | 1.472584 |
| C27 | H52 | 1.082051 |
| C27 | C28 | 1.386238 |
| C28 | H53 | 1.081980 |
| C30 | H54 | 1.088688 |
| C31 | H55 | 1.090747 |
| C31 | H57 | 1.090495 |
| C31 | H56 | 1.087018 |
| C32 | H58 | 1.092014 |
| C32 | H60 | 1.092117 |
| C32 | H59 | 1.085243 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10995432 | Eh |
| Nuclear Repulsion | 3268.68028901 | Eh |
| Electronic Energy | -4727.79024333 | Eh |
| One Electron Energy | -8487.74994978 | Eh |
| Two Electron Energy | 3759.95970645 | Eh |
| Potential Energy | -2912.01628949 | Eh |
| Kinetic Energy | 1452.90633517 | Eh |
| Virial Ratio | 2.00426980 | |
| Dispersion correction | -0.032888481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.96798 | -27.66935 | 0.29863 |
| y | 1.18425 | -0.00077 | 1.18349 |
| z | -10.46422 | 10.38353 | -0.08069 |
| μ [Debye] | 3.10925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10995432 | Eh |
| Final Single Point Energy | -1459.1428428 | |
| Nuclear Repulsion | 3268.68028901 | Eh |
| Dispersion correction | -0.032888481 | Eh |
Report data
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