GENERAL INFO
| Title: | coumoxystrobin_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/232820 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.358262 |
| O1 | C13 | 1.345478 |
| O2 | C21 | 1.416773 |
| O2 | C18 | 1.341544 |
| O3 | C14 | 1.202845 |
| O4 | C31 | 1.419172 |
| O4 | C29 | 1.335537 |
| O5 | C32 | 1.420194 |
| O5 | C30 | 1.321578 |
| O6 | C29 | 1.205716 |
| C7 | C9 | 1.534170 |
| C7 | C8 | 1.504861 |
| C7 | H33 | 1.092672 |
| C7 | H34 | 1.089284 |
| C8 | C14 | 1.461491 |
| C8 | C10 | 1.357884 |
| C9 | C12 | 1.526109 |
| C9 | H35 | 1.094776 |
| C9 | H36 | 1.093885 |
| C10 | C15 | 1.497289 |
| C10 | C11 | 1.446074 |
| C11 | C16 | 1.402738 |
| C11 | C13 | 1.390127 |
| C12 | C20 | 1.522237 |
| C12 | H37 | 1.093712 |
| C12 | H38 | 1.093280 |
| C13 | C17 | 1.386551 |
| C15 | H41 | 1.091890 |
| C15 | H39 | 1.090952 |
| C15 | H40 | 1.085499 |
| C16 | C19 | 1.373610 |
| C16 | H42 | 1.081471 |
| C17 | C18 | 1.385023 |
| C17 | H43 | 1.078897 |
| C18 | C19 | 1.402514 |
| C19 | H44 | 1.081537 |
| C20 | H45 | 1.091851 |
| C20 | H46 | 1.090262 |
| C20 | H47 | 1.088556 |
| C21 | C22 | 1.508237 |
| C21 | H48 | 1.094841 |
| C21 | H49 | 1.090749 |
| C22 | C23 | 1.397742 |
| C22 | C24 | 1.391066 |
| C23 | C26 | 1.482705 |
| C23 | C25 | 1.393010 |
| C24 | C27 | 1.383973 |
| C24 | H50 | 1.082645 |
| C25 | C28 | 1.383606 |
| C25 | H51 | 1.082264 |
| C26 | C29 | 1.472668 |
| C26 | C30 | 1.345214 |
| C27 | C28 | 1.386157 |
| C27 | H52 | 1.082046 |
| C28 | H53 | 1.081937 |
| C30 | H54 | 1.088734 |
| C31 | H57 | 1.090631 |
| C31 | H56 | 1.090304 |
| C31 | H55 | 1.086827 |
| C32 | H58 | 1.092166 |
| C32 | H60 | 1.091752 |
| C32 | H59 | 1.085250 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10909829 | Eh |
| Nuclear Repulsion | 3275.66414279 | Eh |
| Electronic Energy | -4734.77324107 | Eh |
| One Electron Energy | -8501.72362247 | Eh |
| Two Electron Energy | 3766.95038139 | Eh |
| Potential Energy | -2912.01141535 | Eh |
| Kinetic Energy | 1452.90231706 | Eh |
| Virial Ratio | 2.00427199 | |
| Dispersion correction | -0.033354517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.34613 | 27.10014 | -0.24600 |
| y | 1.24881 | -2.51072 | -1.26191 |
| z | -8.84601 | 8.81289 | -0.03312 |
| μ [Debye] | 3.26898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10909829 | Eh |
| Nuclear Repulsion | 3275.66414279 | Eh |
| Dispersion correction | -0.033354517 | Eh |
Report data
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