GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-05-c2 2j-ptbu3-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1661 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.967677 |
| Pd1 | O2 | 2.144932 |
| Pd1 | P28 | 2.295548 |
| Pd1 | O7 | 2.224217 |
| O2 | B4 | 1.549346 |
| O2 | H3 | 0.977414 |
| B4 | O5 | 1.440738 |
| B4 | O6 | 1.431162 |
| B4 | O7 | 1.530945 |
| O5 | H27 | 0.972251 |
| O6 | H26 | 0.971638 |
| O7 | H8 | 0.976031 |
| C9 | C11 | 1.430120 |
| C9 | C10 | 1.392801 |
| C10 | H21 | 1.102237 |
| C10 | C14 | 1.429337 |
| C11 | H19 | 1.100723 |
| C11 | C12 | 1.387376 |
| C12 | H20 | 1.102040 |
| C12 | C13 | 1.426433 |
| C13 | C14 | 1.442782 |
| C13 | C18 | 1.425137 |
| C14 | C15 | 1.426378 |
| C15 | H24 | 1.101594 |
| C15 | C16 | 1.387491 |
| C16 | C17 | 1.421325 |
| C16 | H25 | 1.100838 |
| C17 | C18 | 1.387689 |
| C17 | H22 | 1.100583 |
| C18 | H23 | 1.101609 |
| P28 | C55 | 1.943490 |
| P28 | C29 | 1.948787 |
| P28 | C42 | 1.947528 |
| C29 | C30 | 1.542160 |
| C29 | C38 | 1.546595 |
| C29 | C34 | 1.539095 |
| C30 | H33 | 1.106145 |
| C30 | H31 | 1.110823 |
| C30 | H32 | 1.107170 |
| C34 | H35 | 1.110813 |
| C34 | H36 | 1.106068 |
| C34 | H37 | 1.105149 |
| C38 | H41 | 1.109910 |
| C38 | H40 | 1.111165 |
| C38 | H39 | 1.104028 |
| C42 | C47 | 1.542412 |
| C42 | C43 | 1.542010 |
| C42 | C51 | 1.541453 |
| C43 | H46 | 1.110368 |
| C43 | H45 | 1.104567 |
| C43 | H44 | 1.105233 |
| C47 | H50 | 1.110650 |
| C47 | H48 | 1.102208 |
| C47 | H49 | 1.102155 |
| C51 | H53 | 1.103729 |
| C51 | H52 | 1.110769 |
| C51 | H54 | 1.106006 |
| C55 | C60 | 1.542796 |
| C55 | C64 | 1.540622 |
| C55 | C56 | 1.539348 |
| C56 | H58 | 1.105527 |
| C56 | H57 | 1.111155 |
| C56 | H59 | 1.103915 |
| C60 | H61 | 1.108475 |
| C60 | H63 | 1.102563 |
| C60 | H62 | 1.110769 |
| C64 | H67 | 1.110533 |
| C64 | H66 | 1.108467 |
| C64 | H65 | 1.104993 |
Solvation input
| CPCM Dielectric | -0.01503948Eh |
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 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1652.11435678 | Eh |
| Nuclear Repulsion | 3647.58586670 | Eh |
| Electronic Energy | -5299.70022348 | Eh |
| One Electron Energy | -9575.15556126 | Eh |
| Two Electron Energy | 4275.45533778 | Eh |
| Potential Energy | -3219.53969881 | Eh |
| Kinetic Energy | 1567.42534204 | Eh |
| Virial Ratio | 2.05403065 | |
| MP2 Energy | -1654.68856573 | Eh |
| Dispersion correction | -0.060654844 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.35095 | -1.06570 | 1.28525 |
| y | -92.07457 | 89.48122 | -2.59335 |
| z | 31.07600 | -31.08715 | -0.01115 |
| μ [Debye] | 7.35693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.11435678 | Eh |
| CPCM Dielectric | -0.01503948 | Eh |
| Nuclear Repulsion | 3647.5858667 | Eh |
| MP2 Energy | -1654.68856573 | Eh |
| Dispersion correction | -0.060654844 | Eh |
Report data
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