GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2 unlig-pdoh2-04-ts-int1-int2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/169 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H20B2O6Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 2.153924 |
| Pd1 | O2 | 2.052800 |
| Pd1 | O48 | 2.041748 |
| Pd1 | C7 | 2.069593 |
| O2 | H4 | 0.980466 |
| O2 | B5 | 1.536151 |
| O3 | B5 | 1.408955 |
| O3 | H25 | 0.971037 |
| B5 | O6 | 1.413045 |
| B5 | C7 | 1.874238 |
| O6 | H24 | 0.973060 |
| C7 | C8 | 1.413003 |
| C7 | C9 | 1.437855 |
| C8 | H19 | 1.102869 |
| C8 | C12 | 1.419728 |
| C9 | H17 | 1.100077 |
| C9 | C10 | 1.382719 |
| C10 | H18 | 1.101749 |
| C10 | C11 | 1.431386 |
| C11 | C16 | 1.422651 |
| C11 | C12 | 1.445811 |
| C12 | C13 | 1.428268 |
| C13 | H22 | 1.100829 |
| C13 | C14 | 1.385994 |
| C14 | H23 | 1.100179 |
| C14 | C15 | 1.421625 |
| C15 | C16 | 1.389784 |
| C15 | H20 | 1.100773 |
| C16 | H21 | 1.101114 |
| B26 | O27 | 1.541267 |
| B26 | O46 | 1.408586 |
| B26 | O48 | 1.590339 |
| B26 | C29 | 1.615995 |
| O27 | H28 | 0.975188 |
| C29 | C44 | 1.432076 |
| C29 | C30 | 1.394311 |
| C30 | C32 | 1.425078 |
| C30 | H31 | 1.105301 |
| C32 | C41 | 1.442742 |
| C32 | C33 | 1.426805 |
| C33 | C35 | 1.388159 |
| C33 | H34 | 1.102178 |
| C35 | H36 | 1.100702 |
| C35 | C37 | 1.422384 |
| C37 | H38 | 1.100659 |
| C37 | C39 | 1.388091 |
| C39 | H40 | 1.101564 |
| C39 | C41 | 1.425740 |
| C41 | C42 | 1.425927 |
| C42 | C44 | 1.386700 |
| C42 | H43 | 1.101926 |
| C44 | H45 | 1.101591 |
| O46 | H47 | 0.974055 |
| O48 | H49 | 0.978306 |
Solvation input
| CPCM Dielectric | -0.01685439Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1399.40433438 | Eh |
| Nuclear Repulsion | 3065.45722575 | Eh |
| Electronic Energy | -4464.86156013 | Eh |
| One Electron Energy | -8065.28973786 | Eh |
| Two Electron Energy | 3600.42817773 | Eh |
| Potential Energy | -2714.49175603 | Eh |
| Kinetic Energy | 1315.08742165 | Eh |
| Virial Ratio | 2.06411506 | |
| MP2 Energy | -1401.86089361 | Eh |
| Dispersion correction | -0.045403836 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -140.77747 | 139.94536 | -0.83211 |
| y | -61.12900 | 59.93090 | -1.19811 |
| z | -8.43340 | 9.01165 | 0.57825 |
| μ [Debye] | 3.98847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.40433438 | Eh |
| CPCM Dielectric | -0.01685439 | Eh |
| Nuclear Repulsion | 3065.45722575 | Eh |
| MP2 Energy | -1401.86089361 | Eh |
| Dispersion correction | -0.045403836 | Eh |
Report data
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