GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-03-int1 unlig-pdoh2-03-int1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/171 |
| 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 | O48 | 2.046129 |
| Pd1 | O27 | 2.127545 |
| Pd1 | O2 | 2.036033 |
| Pd1 | C7 | 2.179653 |
| Pd1 | C8 | 2.197001 |
| O2 | B5 | 1.685491 |
| O2 | H4 | 0.981366 |
| O3 | B5 | 1.419556 |
| O3 | H25 | 0.970727 |
| B5 | O6 | 1.427024 |
| B5 | C7 | 1.641654 |
| O6 | H24 | 0.973112 |
| C7 | C9 | 1.447106 |
| C7 | C8 | 1.434496 |
| C8 | H19 | 1.104473 |
| C8 | C12 | 1.447483 |
| C9 | H17 | 1.100349 |
| C9 | C10 | 1.375962 |
| C10 | C11 | 1.442143 |
| C10 | H18 | 1.101713 |
| C11 | C16 | 1.419827 |
| C11 | C12 | 1.437062 |
| C12 | C13 | 1.418191 |
| C13 | H22 | 1.100307 |
| C13 | C14 | 1.393296 |
| C14 | C15 | 1.415051 |
| C14 | H23 | 1.099956 |
| C15 | H20 | 1.100521 |
| C15 | C16 | 1.394304 |
| C16 | H21 | 1.101059 |
| B26 | O48 | 1.584843 |
| B26 | O27 | 1.552289 |
| B26 | O46 | 1.406557 |
| B26 | C29 | 1.612025 |
| O27 | H28 | 0.976041 |
| C29 | C30 | 1.394811 |
| C29 | C44 | 1.431588 |
| C30 | H31 | 1.105778 |
| C30 | C32 | 1.425434 |
| C32 | C41 | 1.442825 |
| C32 | C33 | 1.426616 |
| C33 | H34 | 1.102101 |
| C33 | C35 | 1.387630 |
| C35 | H36 | 1.100656 |
| C35 | C37 | 1.421874 |
| C37 | C39 | 1.387701 |
| C37 | H38 | 1.100625 |
| C39 | C41 | 1.425887 |
| C39 | H40 | 1.101608 |
| C41 | C42 | 1.426318 |
| C42 | H43 | 1.102017 |
| C42 | C44 | 1.386185 |
| C44 | H45 | 1.101186 |
| O46 | H47 | 0.973951 |
| O48 | H49 | 0.979309 |
Solvation input
| CPCM Dielectric | -0.01713878Eh |
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 | -1399.41431623 | Eh |
| Nuclear Repulsion | 3074.25007486 | Eh |
| Electronic Energy | -4473.66439110 | Eh |
| One Electron Energy | -8082.22313912 | Eh |
| Two Electron Energy | 3608.55874802 | Eh |
| Potential Energy | -2714.44795445 | Eh |
| Kinetic Energy | 1315.03363822 | Eh |
| Virial Ratio | 2.06416617 | |
| MP2 Energy | -1401.87372532 | Eh |
| Dispersion correction | -0.045735180 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -115.57561 | 114.66024 | -0.91537 |
| y | -55.67325 | 54.31816 | -1.35509 |
| z | 14.84343 | -14.49836 | 0.34507 |
| μ [Debye] | 4.24811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.41431623 | Eh |
| CPCM Dielectric | -0.01713878 | Eh |
| Nuclear Repulsion | 3074.25007486 | Eh |
| MP2 Energy | -1401.87372532 | Eh |
| Dispersion correction | -0.045735180 | Eh |
Report data
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