GENERAL INFO
| Title: | coumoxystrobin_CONF102_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423233 |
| 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 | 1.344921 |
| O1 | C14 | 1.361261 |
| O2 | C18 | 1.340930 |
| O2 | C21 | 1.406420 |
| O3 | C14 | 1.199170 |
| O4 | C29 | 1.335047 |
| O4 | C31 | 1.417825 |
| O5 | C30 | 1.325834 |
| O5 | C32 | 1.412954 |
| O6 | C29 | 1.206702 |
| C7 | H34 | 1.091853 |
| C7 | C8 | 1.501299 |
| C7 | H33 | 1.090654 |
| C7 | C9 | 1.529603 |
| C8 | C14 | 1.464099 |
| C8 | C10 | 1.355511 |
| C9 | H36 | 1.095736 |
| C9 | C12 | 1.522659 |
| C9 | H35 | 1.093794 |
| C10 | C15 | 1.497242 |
| C10 | C11 | 1.446450 |
| C11 | C16 | 1.402506 |
| C11 | C13 | 1.391361 |
| C12 | C20 | 1.521686 |
| C12 | H37 | 1.093746 |
| C12 | H38 | 1.094602 |
| C13 | C17 | 1.388815 |
| C15 | H39 | 1.085262 |
| C15 | H40 | 1.091517 |
| C15 | H41 | 1.091737 |
| C16 | H42 | 1.081622 |
| C16 | C19 | 1.372497 |
| C17 | H43 | 1.080837 |
| C17 | C18 | 1.384402 |
| C18 | C19 | 1.401717 |
| C19 | H44 | 1.081477 |
| C20 | H46 | 1.090060 |
| C20 | H47 | 1.091115 |
| C20 | H45 | 1.091418 |
| C21 | H48 | 1.091267 |
| C21 | H49 | 1.097485 |
| C21 | C22 | 1.511039 |
| C22 | C24 | 1.391935 |
| C22 | C23 | 1.398717 |
| C23 | C26 | 1.479841 |
| C23 | C25 | 1.394381 |
| C24 | H50 | 1.084595 |
| C24 | C27 | 1.383416 |
| C25 | H51 | 1.082162 |
| C25 | C28 | 1.383258 |
| C26 | C29 | 1.469710 |
| C26 | C30 | 1.342644 |
| C27 | H52 | 1.081833 |
| C27 | C28 | 1.385259 |
| C28 | H53 | 1.081822 |
| C30 | H54 | 1.087707 |
| C31 | H55 | 1.090458 |
| C31 | H56 | 1.090675 |
| C31 | H57 | 1.087026 |
| C32 | H59 | 1.093209 |
| C32 | H58 | 1.092604 |
| C32 | H60 | 1.087400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10381242 | Eh |
| Nuclear Repulsion | 3353.33146600 | Eh |
| Electronic Energy | -4812.43527842 | Eh |
| One Electron Energy | -8656.80782781 | Eh |
| Two Electron Energy | 3844.37254939 | Eh |
| Potential Energy | -2912.03676144 | Eh |
| Kinetic Energy | 1452.93294901 | Eh |
| Virial Ratio | 2.00424718 | |
| Dispersion correction | -0.036148171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.17895 | -29.41949 | -0.24054 |
| y | -16.25707 | 15.96135 | -0.29572 |
| z | 5.01776 | -4.01573 | 1.00203 |
| μ [Debye] | 2.72504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10381242 | Eh |
| Final Single Point Energy | -1459.13996059 | |
| Nuclear Repulsion | 3353.331466 | Eh |
| Dispersion correction | -0.036148171 | Eh |
Report data
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