GENERAL INFO
| Title: | coumoxystrobin_CONF80_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423106 |
| 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 | 1.358493 |
| O1 | C13 | 1.346307 |
| O2 | C18 | 1.341602 |
| O2 | C21 | 1.416366 |
| O3 | C14 | 1.202172 |
| O4 | C31 | 1.419081 |
| O4 | C29 | 1.335368 |
| O5 | C30 | 1.321632 |
| O5 | C32 | 1.419832 |
| O6 | C29 | 1.205701 |
| C7 | H33 | 1.089977 |
| C7 | C9 | 1.531140 |
| C7 | C8 | 1.501281 |
| C7 | H34 | 1.092288 |
| C8 | C10 | 1.356572 |
| C8 | C14 | 1.461623 |
| C9 | C12 | 1.525744 |
| C9 | H35 | 1.093473 |
| C9 | H36 | 1.094160 |
| C10 | C11 | 1.446305 |
| C10 | C15 | 1.496509 |
| C11 | C16 | 1.401981 |
| C11 | C13 | 1.390223 |
| C12 | H37 | 1.094797 |
| C12 | C20 | 1.523066 |
| C12 | H38 | 1.093021 |
| C13 | C17 | 1.386787 |
| C15 | H41 | 1.085331 |
| C15 | H40 | 1.091255 |
| C15 | H39 | 1.091700 |
| C16 | H42 | 1.081501 |
| C16 | C19 | 1.373688 |
| C17 | C18 | 1.385176 |
| C17 | H43 | 1.078978 |
| C18 | C19 | 1.401980 |
| C19 | H44 | 1.081486 |
| C20 | H46 | 1.090157 |
| C20 | H45 | 1.091039 |
| C20 | H47 | 1.090158 |
| C21 | H48 | 1.090828 |
| C21 | H49 | 1.094865 |
| C21 | C22 | 1.508271 |
| C22 | C24 | 1.390772 |
| C22 | C23 | 1.397711 |
| C23 | C26 | 1.482172 |
| C23 | C25 | 1.392633 |
| C24 | H50 | 1.082516 |
| C24 | C27 | 1.384063 |
| C25 | H51 | 1.082262 |
| C25 | C28 | 1.383635 |
| C26 | C29 | 1.472193 |
| C26 | C30 | 1.345079 |
| C27 | H52 | 1.082015 |
| C27 | C28 | 1.386111 |
| C28 | H53 | 1.081942 |
| C30 | H54 | 1.088619 |
| C31 | H56 | 1.090687 |
| C31 | H55 | 1.086796 |
| C31 | H57 | 1.090252 |
| C32 | H58 | 1.092317 |
| C32 | H59 | 1.091611 |
| C32 | H60 | 1.085332 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11012640 | Eh |
| Nuclear Repulsion | 3233.74417958 | Eh |
| Electronic Energy | -4692.85430597 | Eh |
| One Electron Energy | -8417.86624778 | Eh |
| Two Electron Energy | 3725.01194181 | Eh |
| Potential Energy | -2912.02396683 | Eh |
| Kinetic Energy | 1452.91384043 | Eh |
| Virial Ratio | 2.00426473 | |
| Dispersion correction | -0.032313538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.30950 | -32.99097 | 0.31853 |
| y | -3.65906 | 4.82038 | 1.16132 |
| z | 4.21628 | -3.91282 | 0.30345 |
| μ [Debye] | 3.15655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.1101264 | Eh |
| Final Single Point Energy | -1459.14243994 | |
| Nuclear Repulsion | 3233.74417958 | Eh |
| Dispersion correction | -0.032313538 | Eh |
Report data
This HTML file
