GENERAL INFO
| Title: | coumoxystrobin_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423174 |
| 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 | 1.357597 |
| O1 | C13 | 1.346190 |
| O2 | C18 | 1.341792 |
| O2 | C21 | 1.416472 |
| O3 | C14 | 1.202457 |
| O4 | C31 | 1.418784 |
| O4 | C29 | 1.335321 |
| O5 | C30 | 1.321805 |
| O5 | C32 | 1.420167 |
| O6 | C29 | 1.205669 |
| C7 | C8 | 1.501128 |
| C7 | H34 | 1.091130 |
| C7 | C9 | 1.529866 |
| C7 | H33 | 1.091786 |
| C8 | C10 | 1.356546 |
| C8 | C14 | 1.461854 |
| C9 | H36 | 1.093403 |
| C9 | C12 | 1.522997 |
| C9 | H35 | 1.095241 |
| C10 | C11 | 1.446922 |
| C10 | C15 | 1.497113 |
| C11 | C13 | 1.390600 |
| C11 | C16 | 1.402215 |
| C12 | H38 | 1.093814 |
| C12 | C20 | 1.521915 |
| C12 | H37 | 1.094584 |
| C13 | C17 | 1.386538 |
| C15 | H41 | 1.091657 |
| C15 | H40 | 1.091381 |
| C15 | H39 | 1.085353 |
| C16 | H42 | 1.081514 |
| C16 | C19 | 1.373913 |
| C17 | H43 | 1.078895 |
| C17 | C18 | 1.385249 |
| C18 | C19 | 1.402127 |
| C19 | H44 | 1.081511 |
| C20 | H47 | 1.090081 |
| C20 | H46 | 1.091052 |
| C20 | H45 | 1.091329 |
| C21 | H48 | 1.094965 |
| C21 | H49 | 1.090824 |
| C21 | C22 | 1.508150 |
| C22 | C23 | 1.397692 |
| C22 | C24 | 1.390871 |
| C23 | C26 | 1.482597 |
| C23 | C25 | 1.392750 |
| C24 | C27 | 1.384147 |
| C24 | H50 | 1.082541 |
| C25 | H51 | 1.082309 |
| C25 | C28 | 1.383669 |
| C26 | C30 | 1.345025 |
| C26 | C29 | 1.472585 |
| C27 | H52 | 1.082001 |
| C27 | C28 | 1.385961 |
| C28 | H53 | 1.081899 |
| C30 | H54 | 1.088831 |
| C31 | H56 | 1.090693 |
| C31 | H55 | 1.090379 |
| C31 | H57 | 1.086833 |
| C32 | H59 | 1.092332 |
| C32 | H58 | 1.092622 |
| C32 | H60 | 1.086096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11141062 | Eh |
| Nuclear Repulsion | 3223.74931525 | Eh |
| Electronic Energy | -4682.86072588 | Eh |
| One Electron Energy | -8397.86619273 | Eh |
| Two Electron Energy | 3715.00546685 | Eh |
| Potential Energy | -2912.01362127 | Eh |
| Kinetic Energy | 1452.90221064 | Eh |
| Virial Ratio | 2.00427365 | |
| Dispersion correction | -0.031787337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.74796 | -33.42960 | 0.31836 |
| y | -0.46025 | 1.63115 | 1.17090 |
| z | -7.23238 | 7.28310 | 0.05072 |
| μ [Debye] | 3.08692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11141062 | Eh |
| Final Single Point Energy | -1459.14319796 | |
| Nuclear Repulsion | 3223.74931525 | Eh |
| Dispersion correction | -0.031787337 | Eh |
Report data
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