GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg poly_cyclohexene_carbonate_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216003 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C15H24O6 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.452541 |
| O1 | C2 | 1.349042 |
| C2 | C4 | 1.501999 |
| C2 | O3 | 1.230332 |
| C4 | H6 | 1.109604 |
| C4 | H5 | 1.108615 |
| C4 | H7 | 1.103406 |
| O8 | C9 | 1.445979 |
| O8 | C25 | 1.360963 |
| C9 | C10 | 1.534478 |
| C9 | C11 | 1.526786 |
| C9 | H12 | 1.109751 |
| C10 | C13 | 1.526898 |
| C10 | H14 | 1.109150 |
| C11 | C15 | 1.536495 |
| C11 | H17 | 1.111894 |
| C11 | H16 | 1.109018 |
| C13 | C18 | 1.536591 |
| C13 | H19 | 1.111720 |
| C13 | H20 | 1.109091 |
| C15 | C18 | 1.536376 |
| C15 | H22 | 1.112653 |
| C15 | H21 | 1.109443 |
| C18 | H24 | 1.112763 |
| C18 | H23 | 1.109443 |
| C25 | O26 | 1.340474 |
| C25 | O27 | 1.214062 |
| O26 | C31 | 1.459297 |
| O28 | C29 | 1.418441 |
| O28 | H45 | 0.989454 |
| C29 | C32 | 1.540957 |
| C29 | C31 | 1.534973 |
| C29 | H30 | 1.113626 |
| C31 | C41 | 1.529814 |
| C31 | H44 | 1.108178 |
| C32 | C43 | 1.534730 |
| C32 | H34 | 1.114157 |
| C32 | H33 | 1.109527 |
| H35 | C43 | 1.110256 |
| H36 | C43 | 1.113244 |
| H37 | C42 | 1.113116 |
| H38 | C42 | 1.110013 |
| H39 | C41 | 1.109715 |
| H40 | C41 | 1.112094 |
| C41 | C42 | 1.535240 |
| C42 | C43 | 1.535382 |
Solvation input
| CPCM Dielectric | -0.01067986Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1037.88022259 | Eh |
| Nuclear Repulsion | 1930.40576942 | Eh |
| Electronic Energy | -2968.28599201 | Eh |
| One Electron Energy | -5253.38841971 | Eh |
| Two Electron Energy | 2285.10242770 | Eh |
| Potential Energy | -2070.74909329 | Eh |
| Kinetic Energy | 1032.86887070 | Eh |
| Virial Ratio | 2.00485188 | |
| Dispersion correction | -0.081639084 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.43616 | 1.59769 | 1.16154 |
| y | -9.68717 | 8.41336 | -1.27381 |
| z | 9.07867 | -7.78678 | 1.29189 |
| μ [Debye] | 5.47564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1037.88022259 | Eh |
| Final Single Point Energy | -1037.96186167 | |
| CPCM Dielectric | -0.01067986 | Eh |
| Nuclear Repulsion | 1930.40576942 | Eh |
| Dispersion correction | -0.081639084 | Eh |
Report data
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