GENERAL INFO
| Title: | coumoxystrobin_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423138 |
| 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 | 1.358839 |
| O1 | C13 | 1.346623 |
| O2 | C18 | 1.341709 |
| O2 | C21 | 1.416145 |
| O3 | C14 | 1.202000 |
| O4 | C29 | 1.335082 |
| O4 | C31 | 1.418278 |
| O5 | C30 | 1.322320 |
| O5 | C32 | 1.420215 |
| O6 | C29 | 1.205700 |
| C7 | H34 | 1.091696 |
| C7 | C8 | 1.500921 |
| C7 | H33 | 1.091141 |
| C7 | C9 | 1.528987 |
| C8 | C10 | 1.356434 |
| C8 | C14 | 1.461921 |
| C9 | H36 | 1.095209 |
| C9 | C12 | 1.522768 |
| C9 | H35 | 1.093298 |
| C10 | C11 | 1.446505 |
| C10 | C15 | 1.496915 |
| C11 | C16 | 1.402236 |
| C11 | C13 | 1.390419 |
| C12 | C20 | 1.521511 |
| C12 | H37 | 1.093796 |
| C12 | H38 | 1.094653 |
| C13 | C17 | 1.386926 |
| C15 | H40 | 1.091383 |
| C15 | H39 | 1.091636 |
| C15 | H41 | 1.085293 |
| C16 | H42 | 1.081489 |
| C16 | C19 | 1.373494 |
| C17 | H43 | 1.079251 |
| C17 | C18 | 1.385567 |
| C18 | C19 | 1.402017 |
| C19 | H44 | 1.081517 |
| C20 | H45 | 1.091280 |
| C20 | H46 | 1.090149 |
| C20 | H47 | 1.090977 |
| C21 | H48 | 1.094830 |
| C21 | H49 | 1.090958 |
| C21 | C22 | 1.507817 |
| C22 | C24 | 1.390593 |
| C22 | C23 | 1.397972 |
| C23 | C26 | 1.482355 |
| C23 | C25 | 1.392696 |
| C24 | C27 | 1.384312 |
| C24 | H50 | 1.082585 |
| C25 | H51 | 1.082350 |
| C25 | C28 | 1.383717 |
| C26 | C29 | 1.472473 |
| C26 | C30 | 1.344764 |
| C27 | C28 | 1.386209 |
| C27 | H52 | 1.082039 |
| C28 | H53 | 1.081951 |
| C30 | H54 | 1.088735 |
| C31 | H56 | 1.090232 |
| C31 | H55 | 1.090128 |
| C31 | H57 | 1.086491 |
| C32 | H60 | 1.091372 |
| C32 | H58 | 1.092134 |
| C32 | H59 | 1.085125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11144285 | Eh |
| Nuclear Repulsion | 3221.02812362 | Eh |
| Electronic Energy | -4680.13956647 | Eh |
| One Electron Energy | -8392.37790552 | Eh |
| Two Electron Energy | 3712.23833905 | Eh |
| Potential Energy | -2912.02668876 | Eh |
| Kinetic Energy | 1452.91524591 | Eh |
| Virial Ratio | 2.00426467 | |
| Dispersion correction | -0.031906386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.70976 | -34.41043 | 0.29934 |
| y | -4.29014 | 5.45466 | 1.16452 |
| z | 4.61109 | -4.39670 | 0.21439 |
| μ [Debye] | 3.10440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11144285 | Eh |
| Final Single Point Energy | -1459.14334923 | |
| Nuclear Repulsion | 3221.02812362 | Eh |
| Dispersion correction | -0.031906386 | Eh |
Report data
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