GENERAL INFO
| Title: | coumoxystrobin_CONF97_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423094 |
| 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 | 1.344503 |
| O1 | C14 | 1.360517 |
| O2 | C21 | 1.406742 |
| O2 | C18 | 1.340924 |
| O3 | C14 | 1.199322 |
| O4 | C29 | 1.335058 |
| O4 | C31 | 1.417733 |
| O5 | C30 | 1.326311 |
| O5 | C32 | 1.413063 |
| O6 | C29 | 1.206450 |
| C7 | H34 | 1.090673 |
| C7 | C8 | 1.502137 |
| C7 | H33 | 1.090934 |
| C7 | C9 | 1.533224 |
| C8 | C14 | 1.465329 |
| C8 | C10 | 1.356355 |
| C9 | C12 | 1.522962 |
| C9 | H35 | 1.093964 |
| C9 | H36 | 1.092667 |
| C10 | C15 | 1.497436 |
| C10 | C11 | 1.447690 |
| C11 | C16 | 1.402728 |
| C11 | C13 | 1.390921 |
| C12 | H38 | 1.094284 |
| C12 | H37 | 1.094706 |
| C12 | C20 | 1.522059 |
| C13 | C17 | 1.388580 |
| C15 | H39 | 1.084596 |
| C15 | H40 | 1.091385 |
| C15 | H41 | 1.092039 |
| C16 | H42 | 1.081513 |
| C16 | C19 | 1.372704 |
| C17 | H43 | 1.080791 |
| C17 | C18 | 1.384214 |
| C18 | C19 | 1.401460 |
| C19 | H44 | 1.081630 |
| C20 | H45 | 1.090988 |
| C20 | H46 | 1.091138 |
| C20 | H47 | 1.090371 |
| C21 | H48 | 1.091337 |
| C21 | C22 | 1.511278 |
| C21 | H49 | 1.097480 |
| C22 | C24 | 1.391826 |
| C22 | C23 | 1.398596 |
| C23 | C26 | 1.479574 |
| C23 | C25 | 1.394149 |
| C24 | H50 | 1.084507 |
| C24 | C27 | 1.383421 |
| C25 | H51 | 1.082030 |
| C25 | C28 | 1.383182 |
| C26 | C29 | 1.470226 |
| C26 | C30 | 1.342323 |
| C27 | C28 | 1.385085 |
| C27 | H52 | 1.081791 |
| C28 | H53 | 1.081696 |
| C30 | H54 | 1.087769 |
| C31 | H56 | 1.087088 |
| C31 | H57 | 1.090801 |
| C31 | H55 | 1.090776 |
| C32 | H60 | 1.093275 |
| C32 | H59 | 1.092649 |
| C32 | H58 | 1.087592 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10285768 | Eh |
| Nuclear Repulsion | 3393.40914603 | Eh |
| Electronic Energy | -4852.51200371 | Eh |
| One Electron Energy | -8736.88607156 | Eh |
| Two Electron Energy | 3884.37406785 | Eh |
| Potential Energy | -2912.03703090 | Eh |
| Kinetic Energy | 1452.93417322 | Eh |
| Virial Ratio | 2.00424567 | |
| Dispersion correction | -0.037604201 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.44461 | -24.65565 | -0.21104 |
| y | -16.74637 | 16.44031 | -0.30606 |
| z | 5.63958 | -4.62328 | 1.01630 |
| μ [Debye] | 2.75064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10285768 | Eh |
| Final Single Point Energy | -1459.14046188 | |
| Nuclear Repulsion | 3393.40914603 | Eh |
| Dispersion correction | -0.037604201 | Eh |
Report data
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