GENERAL INFO
| Title: | coumoxystrobin_CONF273_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423147 |
| 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 | 1.357707 |
| O1 | C13 | 1.346169 |
| O2 | C18 | 1.341805 |
| O2 | C21 | 1.416249 |
| O3 | C14 | 1.201838 |
| O4 | C29 | 1.335589 |
| O4 | C31 | 1.418676 |
| O5 | C30 | 1.321983 |
| O5 | C32 | 1.419470 |
| O6 | C29 | 1.205793 |
| C7 | C8 | 1.501034 |
| C7 | H34 | 1.090167 |
| C7 | C9 | 1.534506 |
| C7 | H33 | 1.091791 |
| C8 | C10 | 1.357210 |
| C8 | C14 | 1.462790 |
| C9 | C12 | 1.530846 |
| C9 | H35 | 1.093078 |
| C9 | H36 | 1.092282 |
| C10 | C15 | 1.496914 |
| C10 | C11 | 1.447915 |
| C11 | C13 | 1.390227 |
| C11 | C16 | 1.402935 |
| C12 | H37 | 1.093025 |
| C12 | C20 | 1.524924 |
| C12 | H38 | 1.094989 |
| C13 | C17 | 1.387093 |
| C15 | H41 | 1.091902 |
| C15 | H39 | 1.084411 |
| C15 | H40 | 1.091177 |
| C16 | H42 | 1.081286 |
| C16 | C19 | 1.373471 |
| C17 | H43 | 1.079255 |
| C17 | C18 | 1.385244 |
| C18 | C19 | 1.402131 |
| C19 | H44 | 1.081516 |
| C20 | H45 | 1.090695 |
| C20 | H47 | 1.088435 |
| C20 | H46 | 1.091237 |
| C21 | H49 | 1.091034 |
| C21 | H48 | 1.095008 |
| C21 | C22 | 1.507897 |
| C22 | C24 | 1.390797 |
| C22 | C23 | 1.397774 |
| C23 | C26 | 1.482887 |
| C23 | C25 | 1.392767 |
| C24 | C27 | 1.384258 |
| C24 | H50 | 1.082525 |
| C25 | H51 | 1.082319 |
| C25 | C28 | 1.383680 |
| C26 | C29 | 1.471895 |
| C26 | C30 | 1.344607 |
| C27 | C28 | 1.386165 |
| C27 | H52 | 1.082010 |
| C28 | H53 | 1.081915 |
| C30 | H54 | 1.088738 |
| C31 | H55 | 1.086811 |
| C31 | H57 | 1.090675 |
| C31 | H56 | 1.090244 |
| C32 | H60 | 1.091720 |
| C32 | H58 | 1.092045 |
| C32 | H59 | 1.085429 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10603411 | Eh |
| Nuclear Repulsion | 3280.27619025 | Eh |
| Electronic Energy | -4739.38222435 | Eh |
| One Electron Energy | -8510.87760767 | Eh |
| Two Electron Energy | 3771.49538331 | Eh |
| Potential Energy | -2912.01781102 | Eh |
| Kinetic Energy | 1452.91177692 | Eh |
| Virial Ratio | 2.00426334 | |
| Dispersion correction | -0.034068320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.27370 | -26.95029 | 0.32341 |
| y | -2.67562 | 3.75688 | 1.08126 |
| z | 7.56906 | -7.20160 | 0.36747 |
| μ [Debye] | 3.01689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10603411 | Eh |
| Final Single Point Energy | -1459.14010242 | |
| Nuclear Repulsion | 3280.27619025 | Eh |
| Dispersion correction | -0.034068320 | Eh |
Report data
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