GENERAL INFO
| Title: | coumoxystrobin_CONF214_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423182 |
| 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 | 1.347018 |
| O1 | C14 | 1.358718 |
| O2 | C18 | 1.339519 |
| O2 | C21 | 1.419004 |
| O3 | C14 | 1.202296 |
| O4 | C29 | 1.338567 |
| O4 | C31 | 1.419043 |
| O5 | C30 | 1.323348 |
| O5 | C32 | 1.419807 |
| O6 | C29 | 1.204431 |
| C7 | H33 | 1.091039 |
| C7 | C9 | 1.529720 |
| C7 | H34 | 1.091821 |
| C7 | C8 | 1.501156 |
| C8 | C10 | 1.356809 |
| C8 | C14 | 1.461057 |
| C9 | C12 | 1.522805 |
| C9 | H35 | 1.093410 |
| C9 | H36 | 1.095324 |
| C10 | C11 | 1.445891 |
| C10 | C15 | 1.496600 |
| C11 | C16 | 1.402264 |
| C11 | C13 | 1.390249 |
| C12 | C20 | 1.521589 |
| C12 | H38 | 1.094661 |
| C12 | H37 | 1.093844 |
| C13 | C17 | 1.386631 |
| C15 | H39 | 1.091641 |
| C15 | H41 | 1.085255 |
| C15 | H40 | 1.091306 |
| C16 | H42 | 1.081473 |
| C16 | C19 | 1.373229 |
| C17 | C18 | 1.385839 |
| C17 | H43 | 1.078843 |
| C18 | C19 | 1.402526 |
| C19 | H44 | 1.081501 |
| C20 | H47 | 1.091338 |
| C20 | H45 | 1.090106 |
| C20 | H46 | 1.090998 |
| C21 | H49 | 1.093835 |
| C21 | H48 | 1.090069 |
| C21 | C22 | 1.507226 |
| C22 | C24 | 1.391538 |
| C22 | C23 | 1.397130 |
| C23 | C26 | 1.482879 |
| C23 | C25 | 1.392966 |
| C24 | H50 | 1.082578 |
| C24 | C27 | 1.383579 |
| C25 | C28 | 1.383159 |
| C25 | H51 | 1.082263 |
| C26 | C30 | 1.345878 |
| C26 | C29 | 1.470416 |
| C27 | C28 | 1.386297 |
| C27 | H52 | 1.082058 |
| C28 | H53 | 1.081938 |
| C30 | H54 | 1.087389 |
| C31 | H56 | 1.087086 |
| C31 | H55 | 1.090595 |
| C31 | H57 | 1.090358 |
| C32 | H59 | 1.091002 |
| C32 | H58 | 1.092885 |
| C32 | H60 | 1.085294 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11101216 | Eh |
| Nuclear Repulsion | 3221.83524406 | Eh |
| Electronic Energy | -4680.94625622 | Eh |
| One Electron Energy | -8394.19857335 | Eh |
| Two Electron Energy | 3713.25231713 | Eh |
| Potential Energy | -2912.01803664 | Eh |
| Kinetic Energy | 1452.90702448 | Eh |
| Virial Ratio | 2.00427005 | |
| Dispersion correction | -0.031682070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.57724 | -34.86924 | 0.70800 |
| y | -7.12617 | 7.27258 | 0.14641 |
| z | 3.50708 | -3.99176 | -0.48468 |
| μ [Debye] | 2.21241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11101216 | Eh |
| Final Single Point Energy | -1459.14269423 | |
| Nuclear Repulsion | 3221.83524406 | Eh |
| Dispersion correction | -0.031682070 | Eh |
Report data
This HTML file
