GENERAL INFO
| Title: | coumoxystrobin_CONF221_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423180 |
| 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 | C13 | 1.345810 |
| O1 | C14 | 1.357560 |
| O2 | C18 | 1.342068 |
| O2 | C21 | 1.416499 |
| O3 | C14 | 1.202558 |
| O4 | C29 | 1.335426 |
| O4 | C31 | 1.419011 |
| O5 | C30 | 1.321681 |
| O5 | C32 | 1.419746 |
| O6 | C29 | 1.205690 |
| C7 | C8 | 1.503004 |
| C7 | H33 | 1.089969 |
| C7 | H34 | 1.091169 |
| C7 | C9 | 1.535537 |
| C8 | C14 | 1.464071 |
| C8 | C10 | 1.357911 |
| C9 | H36 | 1.094228 |
| C9 | C12 | 1.525970 |
| C9 | H35 | 1.091050 |
| C10 | C11 | 1.448201 |
| C10 | C15 | 1.496866 |
| C11 | C16 | 1.402513 |
| C11 | C13 | 1.390033 |
| C12 | H37 | 1.092821 |
| C12 | H38 | 1.094334 |
| C12 | C20 | 1.522926 |
| C13 | C17 | 1.386450 |
| C15 | H40 | 1.084002 |
| C15 | H39 | 1.091207 |
| C15 | H41 | 1.091693 |
| C16 | H42 | 1.081342 |
| C16 | C19 | 1.373739 |
| C17 | H43 | 1.078802 |
| C17 | C18 | 1.384907 |
| C18 | C19 | 1.401916 |
| C19 | H44 | 1.081538 |
| C20 | H45 | 1.091261 |
| C20 | H46 | 1.090737 |
| C20 | H47 | 1.090260 |
| C21 | H48 | 1.094970 |
| C21 | H49 | 1.090716 |
| C21 | C22 | 1.508160 |
| C22 | C23 | 1.397478 |
| C22 | C24 | 1.390926 |
| C23 | C26 | 1.482400 |
| C23 | C25 | 1.392989 |
| C24 | C27 | 1.383960 |
| C24 | H50 | 1.082543 |
| C25 | H51 | 1.082324 |
| C25 | C28 | 1.383627 |
| C26 | C30 | 1.345176 |
| C26 | C29 | 1.472602 |
| C27 | H52 | 1.081988 |
| C27 | C28 | 1.386145 |
| C28 | H53 | 1.081958 |
| C30 | H54 | 1.088769 |
| C31 | H55 | 1.090136 |
| C31 | H57 | 1.089858 |
| C31 | H56 | 1.086462 |
| C32 | H59 | 1.092083 |
| C32 | H60 | 1.091937 |
| C32 | H58 | 1.085409 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10863631 | Eh |
| Nuclear Repulsion | 3266.11570789 | Eh |
| Electronic Energy | -4725.22434420 | Eh |
| One Electron Energy | -8482.54871668 | Eh |
| Two Electron Energy | 3757.32437248 | Eh |
| Potential Energy | -2912.01646227 | Eh |
| Kinetic Energy | 1452.90782596 | Eh |
| Virial Ratio | 2.00426786 | |
| Dispersion correction | -0.033435469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.55917 | -30.23057 | 0.32860 |
| y | 4.31283 | -3.14774 | 1.16509 |
| z | -7.37125 | 7.29898 | -0.07227 |
| μ [Debye] | 3.08244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10863631 | Eh |
| Final Single Point Energy | -1459.14207177 | |
| Nuclear Repulsion | 3266.11570789 | Eh |
| Dispersion correction | -0.033435469 | Eh |
Report data
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