GENERAL INFO
| Title: | coumoxystrobin_CONF100_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423235 |
| 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 | 1.358620 |
| O1 | C13 | 1.346415 |
| O2 | C18 | 1.341780 |
| O2 | C21 | 1.416566 |
| O3 | C14 | 1.202308 |
| O4 | C29 | 1.335360 |
| O4 | C31 | 1.418569 |
| O5 | C30 | 1.321969 |
| O5 | C32 | 1.420215 |
| O6 | C29 | 1.205799 |
| C7 | H34 | 1.092751 |
| C7 | C8 | 1.503269 |
| C7 | C9 | 1.533613 |
| C7 | H33 | 1.089885 |
| C8 | C10 | 1.356691 |
| C8 | C14 | 1.462193 |
| C9 | C12 | 1.530865 |
| C9 | H36 | 1.093442 |
| C9 | H35 | 1.095304 |
| C10 | C11 | 1.445746 |
| C10 | C15 | 1.496609 |
| C11 | C16 | 1.402587 |
| C11 | C13 | 1.390193 |
| C12 | H38 | 1.093012 |
| C12 | C20 | 1.524424 |
| C12 | H37 | 1.092671 |
| C13 | C17 | 1.386785 |
| C15 | H40 | 1.091407 |
| C15 | H39 | 1.085347 |
| C15 | H41 | 1.091717 |
| C16 | H42 | 1.081558 |
| C16 | C19 | 1.373659 |
| C17 | H43 | 1.079069 |
| C17 | C18 | 1.385426 |
| C18 | C19 | 1.402386 |
| C19 | H44 | 1.081565 |
| C20 | H45 | 1.091767 |
| C20 | H47 | 1.088450 |
| C20 | H46 | 1.090450 |
| C21 | H49 | 1.090927 |
| C21 | H48 | 1.094873 |
| C21 | C22 | 1.508013 |
| C22 | C24 | 1.390716 |
| C22 | C23 | 1.397899 |
| C23 | C26 | 1.482928 |
| C23 | C25 | 1.392881 |
| C24 | C27 | 1.384314 |
| C24 | H50 | 1.082561 |
| C25 | H51 | 1.082325 |
| C25 | C28 | 1.383792 |
| C26 | C29 | 1.472248 |
| C26 | C30 | 1.344698 |
| C27 | C28 | 1.386136 |
| C27 | H52 | 1.082041 |
| C28 | H53 | 1.081958 |
| C30 | H54 | 1.088739 |
| C31 | H57 | 1.086843 |
| C31 | H56 | 1.090708 |
| C31 | H55 | 1.090299 |
| C32 | H59 | 1.091708 |
| C32 | H60 | 1.092307 |
| C32 | H58 | 1.085172 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10649564 | Eh |
| Nuclear Repulsion | 3285.18974773 | Eh |
| Electronic Energy | -4744.29624337 | Eh |
| One Electron Energy | -8520.74244427 | Eh |
| Two Electron Energy | 3776.44620091 | Eh |
| Potential Energy | -2912.01291063 | Eh |
| Kinetic Energy | 1452.90641499 | Eh |
| Virial Ratio | 2.00426736 | |
| Dispersion correction | -0.034068596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.89360 | -26.57133 | 0.32227 |
| y | -3.37791 | 4.51915 | 1.14124 |
| z | 6.62664 | -6.32815 | 0.29850 |
| μ [Debye] | 3.10827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10649564 | Eh |
| Final Single Point Energy | -1459.14056424 | |
| Nuclear Repulsion | 3285.18974773 | Eh |
| Dispersion correction | -0.034068596 | Eh |
Report data
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