GENERAL INFO
| Title: | coumoxystrobin_CONF127_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423220 |
| 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 | 1.344721 |
| O1 | C14 | 1.360747 |
| O2 | C18 | 1.340884 |
| O2 | C21 | 1.407586 |
| O3 | C14 | 1.199217 |
| O4 | C29 | 1.335056 |
| O4 | C31 | 1.417335 |
| O5 | C30 | 1.325741 |
| O5 | C32 | 1.412058 |
| O6 | C29 | 1.206499 |
| C7 | H34 | 1.091740 |
| C7 | C8 | 1.500852 |
| C7 | H33 | 1.090895 |
| C7 | C9 | 1.529288 |
| C8 | C14 | 1.464219 |
| C8 | C10 | 1.355461 |
| C9 | C12 | 1.522716 |
| C9 | H35 | 1.093531 |
| C9 | H36 | 1.095647 |
| C10 | C15 | 1.497326 |
| C10 | C11 | 1.446514 |
| C11 | C16 | 1.402266 |
| C11 | C13 | 1.391197 |
| C12 | C20 | 1.521539 |
| C12 | H37 | 1.093739 |
| C12 | H38 | 1.094620 |
| C13 | C17 | 1.388315 |
| C15 | H39 | 1.085256 |
| C15 | H40 | 1.091575 |
| C15 | H41 | 1.091656 |
| C16 | H42 | 1.081760 |
| C16 | C19 | 1.372927 |
| C17 | C18 | 1.384382 |
| C17 | H43 | 1.080563 |
| C18 | C19 | 1.401821 |
| C19 | H44 | 1.081663 |
| C20 | H45 | 1.091310 |
| C20 | H46 | 1.090065 |
| C20 | H47 | 1.091026 |
| C21 | C22 | 1.510376 |
| C21 | H49 | 1.097406 |
| C21 | H48 | 1.091024 |
| C22 | C24 | 1.391473 |
| C22 | C23 | 1.399023 |
| C23 | C26 | 1.480351 |
| C23 | C25 | 1.393723 |
| C24 | H50 | 1.084538 |
| C24 | C27 | 1.383664 |
| C25 | H51 | 1.082157 |
| C25 | C28 | 1.383734 |
| C26 | C29 | 1.470193 |
| C26 | C30 | 1.342645 |
| C27 | C28 | 1.385003 |
| C27 | H52 | 1.081806 |
| C28 | H53 | 1.081823 |
| C30 | H54 | 1.087809 |
| C31 | H56 | 1.087131 |
| C31 | H57 | 1.090442 |
| C31 | H55 | 1.090715 |
| C32 | H60 | 1.093162 |
| C32 | H58 | 1.087367 |
| C32 | H59 | 1.092797 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10372629 | Eh |
| Nuclear Repulsion | 3348.46871313 | Eh |
| Electronic Energy | -4807.57243942 | Eh |
| One Electron Energy | -8647.08811424 | Eh |
| Two Electron Energy | 3839.51567482 | Eh |
| Potential Energy | -2912.04021885 | Eh |
| Kinetic Energy | 1452.93649257 | Eh |
| Virial Ratio | 2.00424467 | |
| Dispersion correction | -0.035974373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.37649 | -29.62309 | -0.24660 |
| y | -16.35218 | 15.93428 | -0.41790 |
| z | 3.90790 | -2.92305 | 0.98485 |
| μ [Debye] | 2.79064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10372629 | Eh |
| Final Single Point Energy | -1459.13970066 | |
| Nuclear Repulsion | 3348.46871313 | Eh |
| Dispersion correction | -0.035974373 | Eh |
Report data
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