GENERAL INFO
| Title: | coumoxystrobin_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423122 |
| 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 | 1.357886 |
| O1 | C13 | 1.346240 |
| O2 | C18 | 1.341603 |
| O2 | C21 | 1.416129 |
| O3 | C14 | 1.201817 |
| O4 | C29 | 1.335536 |
| O4 | C31 | 1.418605 |
| O5 | C30 | 1.322085 |
| O5 | C32 | 1.420082 |
| O6 | C29 | 1.205741 |
| C7 | C8 | 1.502242 |
| C7 | H34 | 1.090726 |
| C7 | C9 | 1.533070 |
| C7 | H33 | 1.090808 |
| C8 | C10 | 1.357401 |
| C8 | C14 | 1.463134 |
| C9 | H36 | 1.092883 |
| C9 | H35 | 1.094179 |
| C9 | C12 | 1.523027 |
| C10 | C15 | 1.496997 |
| C10 | C11 | 1.447957 |
| C11 | C13 | 1.390061 |
| C11 | C16 | 1.402513 |
| C12 | C20 | 1.522087 |
| C12 | H38 | 1.093753 |
| C12 | H37 | 1.094905 |
| C13 | C17 | 1.386996 |
| C15 | H39 | 1.091512 |
| C15 | H40 | 1.084432 |
| C15 | H41 | 1.091387 |
| C16 | H42 | 1.081335 |
| C16 | C19 | 1.373615 |
| C17 | H43 | 1.079379 |
| C17 | C18 | 1.385456 |
| C18 | C19 | 1.401902 |
| C19 | H44 | 1.081518 |
| C20 | H45 | 1.090179 |
| C20 | H46 | 1.091207 |
| C20 | H47 | 1.091026 |
| C21 | H49 | 1.091047 |
| C21 | H48 | 1.094867 |
| C21 | C22 | 1.507900 |
| C22 | C24 | 1.390718 |
| C22 | C23 | 1.397959 |
| C23 | C26 | 1.482923 |
| C23 | C25 | 1.392635 |
| C24 | C27 | 1.384456 |
| C24 | H50 | 1.082573 |
| C25 | H51 | 1.082380 |
| C25 | C28 | 1.383893 |
| C26 | C29 | 1.471835 |
| C26 | C30 | 1.344471 |
| C27 | C28 | 1.386175 |
| C27 | H52 | 1.082049 |
| C28 | H53 | 1.081980 |
| C30 | H54 | 1.088684 |
| C31 | H55 | 1.086845 |
| C31 | H57 | 1.090736 |
| C31 | H56 | 1.090273 |
| C32 | H58 | 1.092317 |
| C32 | H59 | 1.092646 |
| C32 | H60 | 1.085622 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11026263 | Eh |
| Nuclear Repulsion | 3246.60275471 | Eh |
| Electronic Energy | -4705.71301734 | Eh |
| One Electron Energy | -8443.49769743 | Eh |
| Two Electron Energy | 3737.78468009 | Eh |
| Potential Energy | -2912.01733638 | Eh |
| Kinetic Energy | 1452.90707375 | Eh |
| Virial Ratio | 2.00426950 | |
| Dispersion correction | -0.032762682 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.04183 | -30.73044 | 0.31138 |
| y | -3.31004 | 4.44176 | 1.13173 |
| z | 7.92202 | -7.55856 | 0.36346 |
| μ [Debye] | 3.12327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11026263 | Eh |
| Final Single Point Energy | -1459.14302531 | |
| Nuclear Repulsion | 3246.60275471 | Eh |
| Dispersion correction | -0.032762682 | Eh |
Report data
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