GENERAL INFO
| Title: | coumoxystrobin_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423222 |
| 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 | 1.359011 |
| O1 | C13 | 1.345804 |
| O2 | C18 | 1.341546 |
| O2 | C21 | 1.416886 |
| O3 | C14 | 1.202629 |
| O4 | C29 | 1.335631 |
| O4 | C31 | 1.419060 |
| O5 | C30 | 1.321905 |
| O5 | C32 | 1.420843 |
| O6 | C29 | 1.205700 |
| C7 | H34 | 1.089398 |
| C7 | C8 | 1.505085 |
| C7 | C9 | 1.534335 |
| C7 | H33 | 1.092364 |
| C8 | C10 | 1.357903 |
| C8 | C14 | 1.461443 |
| C9 | H36 | 1.093962 |
| C9 | C12 | 1.525982 |
| C9 | H35 | 1.094719 |
| C10 | C11 | 1.446114 |
| C10 | C15 | 1.497191 |
| C11 | C13 | 1.390175 |
| C11 | C16 | 1.402565 |
| C12 | H38 | 1.093335 |
| C12 | C20 | 1.522649 |
| C12 | H37 | 1.093523 |
| C13 | C17 | 1.386778 |
| C15 | H40 | 1.085365 |
| C15 | H39 | 1.091167 |
| C15 | H41 | 1.091828 |
| C16 | C19 | 1.373618 |
| C16 | H42 | 1.081479 |
| C17 | H43 | 1.078970 |
| C17 | C18 | 1.385361 |
| C18 | C19 | 1.402387 |
| C19 | H44 | 1.081540 |
| C20 | H45 | 1.091858 |
| C20 | H46 | 1.090296 |
| C20 | H47 | 1.088690 |
| C21 | H48 | 1.094795 |
| C21 | H49 | 1.090784 |
| C21 | C22 | 1.508195 |
| C22 | C24 | 1.391158 |
| C22 | C23 | 1.397658 |
| C23 | C26 | 1.482825 |
| C23 | C25 | 1.393069 |
| C24 | H50 | 1.082665 |
| C24 | C27 | 1.383987 |
| C25 | H51 | 1.082257 |
| C25 | C28 | 1.383569 |
| C26 | C30 | 1.345228 |
| C26 | C29 | 1.472766 |
| C27 | C28 | 1.386177 |
| C27 | H52 | 1.082072 |
| C28 | H53 | 1.081949 |
| C30 | H54 | 1.088829 |
| C31 | H57 | 1.090882 |
| C31 | H56 | 1.090420 |
| C31 | H55 | 1.086858 |
| C32 | H58 | 1.092274 |
| C32 | H59 | 1.084971 |
| C32 | H60 | 1.091137 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10919302 | Eh |
| Nuclear Repulsion | 3271.00873653 | Eh |
| Electronic Energy | -4730.11792955 | Eh |
| One Electron Energy | -8492.40800626 | Eh |
| Two Electron Energy | 3762.29007671 | Eh |
| Potential Energy | -2912.00284055 | Eh |
| Kinetic Energy | 1452.89364753 | Eh |
| Virial Ratio | 2.00427805 | |
| Dispersion correction | -0.033342112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.86950 | -27.62256 | 0.24694 |
| y | -1.82792 | 3.11842 | 1.29050 |
| z | -8.53745 | 8.48647 | -0.05099 |
| μ [Debye] | 3.34222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10919302 | Eh |
| Final Single Point Energy | -1459.14253513 | |
| Nuclear Repulsion | 3271.00873653 | Eh |
| Dispersion correction | -0.033342112 | Eh |
Report data
This HTML file
