GENERAL INFO
| Title: | coumoxystrobin_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423183 |
| 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 | 1.359571 |
| O1 | C13 | 1.345818 |
| O2 | C18 | 1.341173 |
| O2 | C21 | 1.416800 |
| O3 | C14 | 1.202569 |
| O4 | C29 | 1.335835 |
| O4 | C31 | 1.418764 |
| O5 | C30 | 1.321489 |
| O5 | C32 | 1.420634 |
| O6 | C29 | 1.205696 |
| C7 | H34 | 1.089473 |
| C7 | C8 | 1.505033 |
| C7 | C9 | 1.534248 |
| C7 | H33 | 1.092396 |
| C8 | C10 | 1.357833 |
| C8 | C14 | 1.461319 |
| C9 | H35 | 1.094715 |
| C9 | H36 | 1.093923 |
| C9 | C12 | 1.525877 |
| C10 | C11 | 1.445733 |
| C10 | C15 | 1.497125 |
| C11 | C13 | 1.390164 |
| C11 | C16 | 1.402470 |
| C12 | C20 | 1.522655 |
| C12 | H38 | 1.093274 |
| C12 | H37 | 1.093566 |
| C13 | C17 | 1.386918 |
| C15 | H40 | 1.085163 |
| C15 | H39 | 1.091096 |
| C15 | H41 | 1.091659 |
| C16 | C19 | 1.373279 |
| C16 | H42 | 1.081389 |
| C17 | H43 | 1.078960 |
| C17 | C18 | 1.385370 |
| C18 | C19 | 1.402275 |
| C19 | H44 | 1.081427 |
| C20 | H45 | 1.091846 |
| C20 | H46 | 1.090213 |
| C20 | H47 | 1.088679 |
| C21 | H48 | 1.094528 |
| C21 | H49 | 1.090710 |
| C21 | C22 | 1.508193 |
| C22 | C24 | 1.391111 |
| C22 | C23 | 1.397728 |
| C23 | C26 | 1.482438 |
| C23 | C25 | 1.393199 |
| C24 | H50 | 1.082642 |
| C24 | C27 | 1.383927 |
| C25 | H51 | 1.082264 |
| C25 | C28 | 1.383526 |
| C26 | C30 | 1.345460 |
| C26 | C29 | 1.472482 |
| C27 | H52 | 1.082046 |
| C27 | C28 | 1.386232 |
| C28 | H53 | 1.081973 |
| C30 | H54 | 1.088747 |
| C31 | H56 | 1.090805 |
| C31 | H55 | 1.090314 |
| C31 | H57 | 1.086809 |
| C32 | H58 | 1.092343 |
| C32 | H59 | 1.085028 |
| C32 | H60 | 1.090711 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10921895 | Eh |
| Nuclear Repulsion | 3272.51236772 | Eh |
| Electronic Energy | -4731.62158667 | Eh |
| One Electron Energy | -8495.40784591 | Eh |
| Two Electron Energy | 3763.78625924 | Eh |
| Potential Energy | -2912.01069171 | Eh |
| Kinetic Energy | 1452.90147276 | Eh |
| Virial Ratio | 2.00427265 | |
| Dispersion correction | -0.033381632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.02489 | -27.78031 | 0.24458 |
| y | -1.99717 | 3.28493 | 1.28776 |
| z | -8.26499 | 8.18461 | -0.08038 |
| μ [Debye] | 3.33800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10921895 | Eh |
| Final Single Point Energy | -1459.14260058 | |
| Nuclear Repulsion | 3272.51236772 | Eh |
| Dispersion correction | -0.033381632 | Eh |
Report data
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