GENERAL INFO
| Title: | coumoxystrobin_CONF394_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423131 |
| 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 | 1.358644 |
| O1 | C13 | 1.346568 |
| O2 | C21 | 1.418733 |
| O2 | C18 | 1.339984 |
| O3 | C14 | 1.202367 |
| O4 | C29 | 1.338411 |
| O4 | C31 | 1.419012 |
| O5 | C30 | 1.323422 |
| O5 | C32 | 1.419727 |
| O6 | C29 | 1.204225 |
| C7 | H34 | 1.090190 |
| C7 | C8 | 1.503168 |
| C7 | H33 | 1.091170 |
| C7 | C9 | 1.535217 |
| C8 | C14 | 1.463710 |
| C8 | C10 | 1.357853 |
| C9 | H35 | 1.094282 |
| C9 | C12 | 1.525613 |
| C9 | H36 | 1.090971 |
| C10 | C15 | 1.496468 |
| C10 | C11 | 1.447901 |
| C11 | C16 | 1.402720 |
| C11 | C13 | 1.390022 |
| C12 | H38 | 1.092781 |
| C12 | H37 | 1.094374 |
| C12 | C20 | 1.522864 |
| C13 | C17 | 1.386790 |
| C15 | H40 | 1.091220 |
| C15 | H39 | 1.084083 |
| C15 | H41 | 1.091632 |
| C16 | H42 | 1.081366 |
| C16 | C19 | 1.373372 |
| C17 | H43 | 1.078932 |
| C17 | C18 | 1.385654 |
| C18 | C19 | 1.402772 |
| C19 | H44 | 1.081502 |
| C20 | H46 | 1.091001 |
| C20 | H45 | 1.090210 |
| C20 | H47 | 1.091254 |
| C21 | H49 | 1.093964 |
| C21 | H48 | 1.090138 |
| C21 | C22 | 1.507660 |
| C22 | C24 | 1.391248 |
| C22 | C23 | 1.397195 |
| C23 | C26 | 1.482881 |
| C23 | C25 | 1.392841 |
| C24 | H50 | 1.082511 |
| C24 | C27 | 1.383671 |
| C25 | H51 | 1.082286 |
| C25 | C28 | 1.383424 |
| C26 | C29 | 1.470287 |
| C26 | C30 | 1.345632 |
| C27 | H52 | 1.082022 |
| C27 | C28 | 1.386221 |
| C28 | H53 | 1.081914 |
| C30 | H54 | 1.087439 |
| C31 | H55 | 1.090170 |
| C31 | H57 | 1.087030 |
| C31 | H56 | 1.090639 |
| C32 | H59 | 1.091047 |
| C32 | H58 | 1.092748 |
| C32 | H60 | 1.085180 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10857609 | Eh |
| Nuclear Repulsion | 3252.71221566 | Eh |
| Electronic Energy | -4711.82079175 | Eh |
| One Electron Energy | -8455.88839127 | Eh |
| Two Electron Energy | 3744.06759952 | Eh |
| Potential Energy | -2912.00603248 | Eh |
| Kinetic Energy | 1452.89745639 | Eh |
| Virial Ratio | 2.00427499 | |
| Dispersion correction | -0.033117103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.35601 | -32.67978 | 0.67622 |
| y | -2.89817 | 3.09362 | 0.19544 |
| z | 2.34872 | -2.79624 | -0.44752 |
| μ [Debye] | 2.12016 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10857609 | Eh |
| Final Single Point Energy | -1459.14169319 | |
| Nuclear Repulsion | 3252.71221566 | Eh |
| Dispersion correction | -0.033117103 | Eh |
Report data
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