GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-15-int6c/unlig-pdoh2-15-int6c-orcasp unlig-pdoh2-15-int6c-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2654 |
| 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 | 1.970840 |
| Pd1 | O2 | 2.228043 |
| Pd1 | C29 | 1.968426 |
| O2 | H4 | 0.978370 |
| O2 | B5 | 1.406618 |
| O3 | H25 | 0.984880 |
| O3 | B5 | 1.357356 |
| B5 | O6 | 1.369338 |
| O6 | H24 | 0.973558 |
| C7 | C8 | 1.397257 |
| C7 | C9 | 1.427451 |
| C8 | H19 | 1.102986 |
| C8 | C12 | 1.429223 |
| C9 | C10 | 1.387311 |
| C9 | H17 | 1.099387 |
| C10 | H18 | 1.102133 |
| C10 | C11 | 1.425625 |
| C11 | C16 | 1.425426 |
| C11 | C12 | 1.442335 |
| C12 | C13 | 1.426476 |
| C13 | H22 | 1.101676 |
| C13 | C14 | 1.387280 |
| C14 | C15 | 1.421591 |
| C14 | H23 | 1.100827 |
| C15 | C16 | 1.387423 |
| C15 | H20 | 1.100623 |
| C16 | H21 | 1.101596 |
| B26 | O27 | 1.362475 |
| B26 | O48 | 1.363469 |
| B26 | O46 | 1.423239 |
| O27 | H28 | 0.983787 |
| C29 | C30 | 1.399153 |
| C29 | C44 | 1.436109 |
| C30 | H31 | 1.103120 |
| C30 | C32 | 1.430320 |
| C32 | C33 | 1.426730 |
| C32 | C41 | 1.443267 |
| C33 | H34 | 1.101443 |
| C33 | C35 | 1.386946 |
| C35 | C37 | 1.421852 |
| C35 | H36 | 1.100717 |
| C37 | H38 | 1.100452 |
| C37 | C39 | 1.386981 |
| C39 | C41 | 1.425617 |
| C39 | H40 | 1.101431 |
| C41 | C42 | 1.424918 |
| C42 | H43 | 1.102172 |
| C42 | C44 | 1.389936 |
| C44 | H45 | 1.101859 |
| O46 | H47 | 0.980515 |
| O48 | H49 | 0.973309 |
Solvation input
| CPCM Dielectric | -0.01618848Eh |
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 | -1399.48216371 | Eh |
| Nuclear Repulsion | 2847.67292761 | Eh |
| Electronic Energy | -4247.15509133 | Eh |
| One Electron Energy | -7629.95726430 | Eh |
| Two Electron Energy | 3382.80217297 | Eh |
| Potential Energy | -2714.69319591 | Eh |
| Kinetic Energy | 1315.21103220 | Eh |
| Virial Ratio | 2.06407423 | |
| MP2 Energy | -1401.93778388 | Eh |
| Dispersion correction | -0.042184976 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.61323 | -11.44809 | -0.83486 |
| y | -74.36771 | 74.86563 | 0.49792 |
| z | -0.20401 | 0.21624 | 0.01223 |
| μ [Debye] | 2.47100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.48216371 | Eh |
| CPCM Dielectric | -0.01618848 | Eh |
| Nuclear Repulsion | 2847.67292761 | Eh |
| MP2 Energy | -1401.93778388 | Eh |
| Dispersion correction | -0.042184976 | Eh |
Report data
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