GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-05-int2 unlig-pdoh2-05-int2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/167 |
| 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 | C7 | 1.951512 |
| Pd1 | O2 | 2.095305 |
| Pd1 | O48 | 2.058490 |
| Pd1 | O46 | 2.201707 |
| O2 | B5 | 1.425891 |
| O2 | H4 | 0.979334 |
| O3 | H25 | 0.998842 |
| O3 | B5 | 1.346750 |
| B5 | O6 | 1.366538 |
| O6 | H24 | 0.973659 |
| C7 | C9 | 1.427060 |
| C7 | C8 | 1.392801 |
| C8 | H19 | 1.103420 |
| C8 | C12 | 1.430040 |
| C9 | H17 | 1.101606 |
| C9 | C10 | 1.387720 |
| C10 | C11 | 1.426185 |
| C10 | H18 | 1.101887 |
| C11 | C16 | 1.425437 |
| C11 | C12 | 1.442916 |
| C12 | C13 | 1.426069 |
| C13 | C14 | 1.387304 |
| C13 | H22 | 1.101461 |
| C14 | H23 | 1.100707 |
| C14 | C15 | 1.421242 |
| C15 | H20 | 1.100462 |
| C15 | C16 | 1.387272 |
| C16 | H21 | 1.101401 |
| B26 | O48 | 1.556819 |
| B26 | O27 | 1.423290 |
| B26 | C29 | 1.606293 |
| B26 | O46 | 1.579991 |
| O27 | H28 | 0.970608 |
| C29 | C44 | 1.433675 |
| C29 | C30 | 1.393751 |
| C30 | H31 | 1.102350 |
| C30 | C32 | 1.426134 |
| C32 | C41 | 1.443420 |
| C32 | C33 | 1.426528 |
| C33 | H34 | 1.101534 |
| C33 | C35 | 1.387056 |
| C35 | H36 | 1.100762 |
| C35 | C37 | 1.421854 |
| C37 | C39 | 1.387225 |
| C37 | H38 | 1.100748 |
| C39 | C41 | 1.425840 |
| C39 | H40 | 1.101625 |
| C41 | C42 | 1.426073 |
| C42 | C44 | 1.386459 |
| C42 | H43 | 1.102017 |
| C44 | H45 | 1.103699 |
| O46 | H47 | 0.977083 |
| O48 | H49 | 0.977802 |
Solvation input
| CPCM Dielectric | -0.01626697Eh |
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 | -1399.46481340 | Eh |
| Nuclear Repulsion | 2735.29644406 | Eh |
| Electronic Energy | -4134.76125746 | Eh |
| One Electron Energy | -7405.58661155 | Eh |
| Two Electron Energy | 3270.82535409 | Eh |
| Potential Energy | -2714.62135765 | Eh |
| Kinetic Energy | 1315.15654424 | Eh |
| Virial Ratio | 2.06410512 | |
| MP2 Energy | -1401.90963173 | Eh |
| Dispersion correction | -0.039723859 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.27057 | 56.10752 | 0.83695 |
| y | -59.52557 | 60.04837 | 0.52280 |
| z | -0.84941 | 0.32641 | -0.52300 |
| μ [Debye] | 2.83877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.4648134 | Eh |
| CPCM Dielectric | -0.01626697 | Eh |
| Nuclear Repulsion | 2735.29644406 | Eh |
| MP2 Energy | -1401.90963173 | Eh |
| Dispersion correction | -0.039723859 | Eh |
Report data
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