GENERAL INFO
| Title: | coumoxystrobin_CONF65_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423117 |
| 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 | 1.359183 |
| O1 | C13 | 1.346731 |
| O2 | C18 | 1.341515 |
| O2 | C21 | 1.416128 |
| O3 | C14 | 1.202033 |
| O4 | C29 | 1.335365 |
| O4 | C31 | 1.418620 |
| O5 | C30 | 1.322069 |
| O5 | C32 | 1.420505 |
| O6 | C29 | 1.205725 |
| C7 | H33 | 1.091180 |
| C7 | C9 | 1.530403 |
| C7 | C8 | 1.501160 |
| C7 | H34 | 1.090817 |
| C8 | C10 | 1.356451 |
| C8 | C14 | 1.461740 |
| C9 | C12 | 1.525060 |
| C9 | H36 | 1.095374 |
| C9 | H35 | 1.092532 |
| C10 | C15 | 1.496917 |
| C10 | C11 | 1.446328 |
| C11 | C13 | 1.390409 |
| C11 | C16 | 1.402173 |
| C12 | C20 | 1.522964 |
| C12 | H37 | 1.092814 |
| C12 | H38 | 1.093891 |
| C13 | C17 | 1.386920 |
| C15 | H41 | 1.091260 |
| C15 | H39 | 1.085438 |
| C15 | H40 | 1.091655 |
| C16 | H42 | 1.081507 |
| C16 | C19 | 1.373481 |
| C17 | H43 | 1.079193 |
| C17 | C18 | 1.385607 |
| C18 | C19 | 1.402082 |
| C19 | H44 | 1.081529 |
| C20 | H45 | 1.090669 |
| C20 | H46 | 1.090084 |
| C20 | H47 | 1.091905 |
| C21 | H48 | 1.094859 |
| C21 | H49 | 1.090926 |
| C21 | C22 | 1.507700 |
| C22 | C23 | 1.397743 |
| C22 | C24 | 1.390719 |
| C23 | C25 | 1.392789 |
| C23 | C26 | 1.482711 |
| C24 | H50 | 1.082574 |
| C24 | C27 | 1.384252 |
| C25 | H51 | 1.082314 |
| C25 | C28 | 1.383710 |
| C26 | C30 | 1.344885 |
| C26 | C29 | 1.472266 |
| C27 | H52 | 1.082022 |
| C27 | C28 | 1.386082 |
| C28 | H53 | 1.081920 |
| C30 | H54 | 1.088675 |
| C31 | H55 | 1.090688 |
| C31 | H57 | 1.090245 |
| C31 | H56 | 1.086767 |
| C32 | H59 | 1.091206 |
| C32 | H60 | 1.092019 |
| C32 | H58 | 1.084836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11033516 | Eh |
| Nuclear Repulsion | 3224.51091336 | Eh |
| Electronic Energy | -4683.62124852 | Eh |
| One Electron Energy | -8399.33262774 | Eh |
| Two Electron Energy | 3715.71137922 | Eh |
| Potential Energy | -2912.02195967 | Eh |
| Kinetic Energy | 1452.91162451 | Eh |
| Virial Ratio | 2.00426641 | |
| Dispersion correction | -0.032354879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.37071 | -35.01289 | 0.35782 |
| y | -1.48769 | 2.64693 | 1.15925 |
| z | 2.52485 | -2.29256 | 0.23229 |
| μ [Debye] | 3.13976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11033516 | Eh |
| Final Single Point Energy | -1459.14269004 | |
| Nuclear Repulsion | 3224.51091336 | Eh |
| Dispersion correction | -0.032354879 | Eh |
Report data
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