GENERAL INFO
| Title: | coumoxystrobin_CONF196_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423191 |
| 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 | 1.356994 |
| O1 | C13 | 1.345770 |
| O2 | C18 | 1.341996 |
| O2 | C21 | 1.416821 |
| O3 | C14 | 1.202589 |
| O4 | C29 | 1.335242 |
| O4 | C31 | 1.418795 |
| O5 | C30 | 1.321306 |
| O5 | C32 | 1.420434 |
| O6 | C29 | 1.205745 |
| C7 | H33 | 1.089989 |
| C7 | H34 | 1.091194 |
| C7 | C8 | 1.502942 |
| C7 | C9 | 1.535474 |
| C8 | C14 | 1.464013 |
| C8 | C10 | 1.357936 |
| C9 | H36 | 1.094258 |
| C9 | C12 | 1.525995 |
| C9 | H35 | 1.091028 |
| C10 | C11 | 1.448360 |
| C10 | C15 | 1.496899 |
| C11 | C16 | 1.402522 |
| C11 | C13 | 1.390014 |
| C12 | H37 | 1.092763 |
| C12 | H38 | 1.094313 |
| C12 | C20 | 1.522826 |
| C13 | C17 | 1.386286 |
| C15 | H41 | 1.084082 |
| C15 | H40 | 1.091176 |
| C15 | H39 | 1.091708 |
| C16 | H42 | 1.081370 |
| C16 | C19 | 1.373905 |
| C17 | H43 | 1.078730 |
| C17 | C18 | 1.384938 |
| C18 | C19 | 1.401994 |
| C19 | H44 | 1.081559 |
| C20 | H47 | 1.091259 |
| C20 | H45 | 1.090855 |
| C20 | H46 | 1.090265 |
| C21 | H48 | 1.094904 |
| C21 | H49 | 1.090726 |
| C21 | C22 | 1.508225 |
| C22 | C23 | 1.397733 |
| C22 | C24 | 1.390923 |
| C23 | C26 | 1.482387 |
| C23 | C25 | 1.393089 |
| C24 | C27 | 1.383948 |
| C24 | H50 | 1.082579 |
| C25 | H51 | 1.082342 |
| C25 | C28 | 1.383668 |
| C26 | C30 | 1.345309 |
| C26 | C29 | 1.472971 |
| C27 | H52 | 1.082009 |
| C27 | C28 | 1.386163 |
| C28 | H53 | 1.081968 |
| C30 | H54 | 1.088737 |
| C31 | H57 | 1.090663 |
| C31 | H56 | 1.090380 |
| C31 | H55 | 1.086876 |
| C32 | H59 | 1.092166 |
| C32 | H60 | 1.091806 |
| C32 | H58 | 1.085479 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10870456 | Eh |
| Nuclear Repulsion | 3265.87312949 | Eh |
| Electronic Energy | -4724.98183405 | Eh |
| One Electron Energy | -8482.06350185 | Eh |
| Two Electron Energy | 3757.08166779 | Eh |
| Potential Energy | -2912.01262220 | Eh |
| Kinetic Energy | 1452.90391764 | Eh |
| Virial Ratio | 2.00427061 | |
| Dispersion correction | -0.033420750 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.59721 | -30.26749 | 0.32972 |
| y | 4.20701 | -3.03844 | 1.16857 |
| z | -7.30255 | 7.22321 | -0.07934 |
| μ [Debye] | 3.09281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10870456 | Eh |
| Final Single Point Energy | -1459.14212531 | |
| Nuclear Repulsion | 3265.87312949 | Eh |
| Dispersion correction | -0.033420750 | Eh |
Report data
This HTML file
