GENERAL INFO
| Title: | coumoxystrobin_CONF101_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423234 |
| 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 | 1.344647 |
| O1 | C14 | 1.360296 |
| O2 | C21 | 1.406867 |
| O2 | C18 | 1.340791 |
| O3 | C14 | 1.199365 |
| O4 | C29 | 1.335298 |
| O4 | C31 | 1.417636 |
| O5 | C30 | 1.325920 |
| O5 | C32 | 1.412290 |
| O6 | C29 | 1.206568 |
| C7 | H34 | 1.090716 |
| C7 | C8 | 1.502062 |
| C7 | H33 | 1.090767 |
| C7 | C9 | 1.532917 |
| C8 | C14 | 1.465647 |
| C8 | C10 | 1.356573 |
| C9 | C12 | 1.522835 |
| C9 | H35 | 1.094124 |
| C9 | H36 | 1.092624 |
| C10 | C15 | 1.497364 |
| C10 | C11 | 1.447848 |
| C11 | C16 | 1.402765 |
| C11 | C13 | 1.390973 |
| C12 | H38 | 1.094637 |
| C12 | H37 | 1.094827 |
| C12 | C20 | 1.522097 |
| C13 | C17 | 1.388542 |
| C15 | H39 | 1.084535 |
| C15 | H40 | 1.091345 |
| C15 | H41 | 1.092051 |
| C16 | H42 | 1.081562 |
| C16 | C19 | 1.372736 |
| C17 | H43 | 1.080639 |
| C17 | C18 | 1.384226 |
| C18 | C19 | 1.401615 |
| C19 | H44 | 1.081577 |
| C20 | H46 | 1.091038 |
| C20 | H47 | 1.091103 |
| C20 | H45 | 1.090270 |
| C21 | H48 | 1.091182 |
| C21 | C22 | 1.510923 |
| C21 | H49 | 1.097452 |
| C22 | C24 | 1.391634 |
| C22 | C23 | 1.398826 |
| C23 | C26 | 1.479863 |
| C23 | C25 | 1.394094 |
| C24 | H50 | 1.084523 |
| C24 | C27 | 1.383616 |
| C25 | H51 | 1.082192 |
| C25 | C28 | 1.383435 |
| C26 | C29 | 1.469874 |
| C26 | C30 | 1.342504 |
| C27 | C28 | 1.385196 |
| C27 | H52 | 1.081809 |
| C28 | H53 | 1.081860 |
| C30 | H54 | 1.087769 |
| C31 | H55 | 1.087007 |
| C31 | H56 | 1.090346 |
| C31 | H57 | 1.090613 |
| C32 | H60 | 1.093186 |
| C32 | H59 | 1.092961 |
| C32 | H58 | 1.087697 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10269976 | Eh |
| Nuclear Repulsion | 3393.84687954 | Eh |
| Electronic Energy | -4852.94957930 | Eh |
| One Electron Energy | -8737.77060503 | Eh |
| Two Electron Energy | 3884.82102572 | Eh |
| Potential Energy | -2912.03453383 | Eh |
| Kinetic Energy | 1452.93183406 | Eh |
| Virial Ratio | 2.00424718 | |
| Dispersion correction | -0.037628735 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.40828 | -24.62850 | -0.22021 |
| y | -17.10796 | 16.73756 | -0.37040 |
| z | 5.25568 | -4.25284 | 1.00284 |
| μ [Debye] | 2.77438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10269976 | Eh |
| Final Single Point Energy | -1459.1403285 | |
| Nuclear Repulsion | 3393.84687954 | Eh |
| Dispersion correction | -0.037628735 | Eh |
Report data
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