GENERAL INFO
| Title: | coumoxystrobin_CONF238_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423166 |
| 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 | 1.359048 |
| O1 | C13 | 1.345566 |
| O2 | C21 | 1.414766 |
| O2 | C18 | 1.343056 |
| O3 | C14 | 1.200962 |
| O4 | C31 | 1.425683 |
| O4 | C29 | 1.329184 |
| O5 | C30 | 1.328713 |
| O5 | C32 | 1.413998 |
| O6 | C29 | 1.205451 |
| C7 | H33 | 1.092126 |
| C7 | C8 | 1.501377 |
| C7 | C9 | 1.530432 |
| C7 | H34 | 1.090085 |
| C8 | C10 | 1.356246 |
| C8 | C14 | 1.462768 |
| C9 | C12 | 1.525840 |
| C9 | H35 | 1.094178 |
| C9 | H36 | 1.093443 |
| C10 | C15 | 1.497094 |
| C10 | C11 | 1.447046 |
| C11 | C13 | 1.390871 |
| C11 | C16 | 1.401754 |
| C12 | H38 | 1.094877 |
| C12 | H37 | 1.093053 |
| C12 | C20 | 1.522879 |
| C13 | C17 | 1.387340 |
| C15 | H41 | 1.085394 |
| C15 | H40 | 1.091674 |
| C15 | H39 | 1.091270 |
| C16 | H42 | 1.081532 |
| C16 | C19 | 1.373958 |
| C17 | H43 | 1.079733 |
| C17 | C18 | 1.385231 |
| C18 | C19 | 1.401703 |
| C19 | H44 | 1.081553 |
| C20 | H47 | 1.091016 |
| C20 | H46 | 1.090189 |
| C20 | H45 | 1.090182 |
| C21 | H49 | 1.094903 |
| C21 | H48 | 1.091353 |
| C21 | C22 | 1.508508 |
| C22 | C24 | 1.392082 |
| C22 | C23 | 1.396496 |
| C23 | C25 | 1.393486 |
| C23 | C26 | 1.481818 |
| C24 | C27 | 1.383099 |
| C24 | H50 | 1.082354 |
| C25 | C28 | 1.382353 |
| C25 | H51 | 1.082475 |
| C26 | C29 | 1.479038 |
| C26 | C30 | 1.340603 |
| C27 | H52 | 1.082007 |
| C27 | C28 | 1.387100 |
| C28 | H53 | 1.081910 |
| C30 | H54 | 1.088266 |
| C31 | H57 | 1.084932 |
| C31 | H56 | 1.089253 |
| C31 | H55 | 1.090208 |
| C32 | H60 | 1.093160 |
| C32 | H59 | 1.086920 |
| C32 | H58 | 1.092500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10841346 | Eh |
| Nuclear Repulsion | 3227.78023817 | Eh |
| Electronic Energy | -4686.88865164 | Eh |
| One Electron Energy | -8406.21032469 | Eh |
| Two Electron Energy | 3719.32167305 | Eh |
| Potential Energy | -2912.01443912 | Eh |
| Kinetic Energy | 1452.90602566 | Eh |
| Virial Ratio | 2.00426895 | |
| Dispersion correction | -0.032046427 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.72739 | -30.32285 | -0.59546 |
| y | -2.57748 | 3.94593 | 1.36845 |
| z | 6.21358 | -7.31768 | -1.10410 |
| μ [Debye] | 4.71863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10841346 | Eh |
| Final Single Point Energy | -1459.14045989 | |
| Nuclear Repulsion | 3227.78023817 | Eh |
| Dispersion correction | -0.032046427 | Eh |
Report data
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