GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-03-c1/3f-pcy2tbu-03-c1-orcasp 3f-pcy2tbu-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4768 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.017431 |
| Pd1 | C9 | 2.279169 |
| Pd1 | O4 | 2.127000 |
| Pd1 | P28 | 2.276524 |
| O2 | H3 | 0.979280 |
| O4 | H6 | 0.978069 |
| O4 | B7 | 1.572032 |
| O5 | H27 | 0.973387 |
| O5 | B7 | 1.451429 |
| B7 | C9 | 1.657357 |
| B7 | O8 | 1.436914 |
| O8 | H26 | 0.971427 |
| C9 | C10 | 1.419999 |
| C9 | C11 | 1.442680 |
| C10 | C14 | 1.442792 |
| C10 | H21 | 1.103674 |
| C11 | C12 | 1.377691 |
| C11 | H19 | 1.101318 |
| C12 | H20 | 1.102450 |
| C12 | C13 | 1.437448 |
| C13 | C18 | 1.421895 |
| C13 | C14 | 1.437954 |
| C14 | C15 | 1.420458 |
| C15 | C16 | 1.391814 |
| C15 | H24 | 1.101464 |
| C16 | C17 | 1.416897 |
| C16 | H25 | 1.100406 |
| C17 | C18 | 1.391983 |
| C17 | H22 | 1.100469 |
| C18 | H23 | 1.101492 |
| P28 | C63 | 1.919636 |
| P28 | C46 | 1.873242 |
| P28 | C29 | 1.877369 |
| C29 | H42 | 1.112279 |
| C29 | C30 | 1.541595 |
| C29 | C43 | 1.546672 |
| C30 | H40 | 1.105208 |
| C30 | H41 | 1.111695 |
| C30 | C31 | 1.537641 |
| C31 | H32 | 1.110569 |
| C31 | H33 | 1.113327 |
| C31 | C34 | 1.532984 |
| C34 | H35 | 1.110368 |
| C34 | H36 | 1.113738 |
| C34 | C37 | 1.533275 |
| C37 | C43 | 1.534275 |
| C37 | H39 | 1.110204 |
| C37 | H38 | 1.112567 |
| C43 | H44 | 1.110718 |
| C43 | H45 | 1.105403 |
| C46 | H59 | 1.114069 |
| C46 | C47 | 1.543746 |
| C46 | C60 | 1.543290 |
| C47 | H49 | 1.109065 |
| C47 | C50 | 1.536253 |
| C47 | H48 | 1.106270 |
| C50 | C53 | 1.531600 |
| C50 | H51 | 1.110357 |
| C50 | H52 | 1.113297 |
| C53 | H58 | 1.110184 |
| C53 | H54 | 1.113798 |
| C53 | C55 | 1.531246 |
| C55 | C60 | 1.533360 |
| C55 | H57 | 1.110022 |
| C55 | H56 | 1.108292 |
| C60 | H61 | 1.110672 |
| C60 | H62 | 1.109097 |
| C63 | C68 | 1.538889 |
| C63 | C72 | 1.541552 |
| C63 | C64 | 1.538372 |
| C64 | H66 | 1.106403 |
| C64 | H67 | 1.110238 |
| C64 | H65 | 1.105337 |
| C68 | H70 | 1.107377 |
| C68 | H69 | 1.110870 |
| C68 | H71 | 1.105818 |
| C72 | H75 | 1.109634 |
| C72 | H74 | 1.106817 |
| C72 | H73 | 1.110895 |
Solvation input
| CPCM Dielectric | -0.01388258Eh |
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 | -1806.44086452 | Eh |
| Nuclear Repulsion | 4482.55673601 | Eh |
| Electronic Energy | -6288.99760053 | Eh |
| One Electron Energy | -11449.65610167 | Eh |
| Two Electron Energy | 5160.65850114 | Eh |
| Potential Energy | -3527.55628854 | Eh |
| Kinetic Energy | 1721.11542402 | Eh |
| Virial Ratio | 2.04957566 | |
| MP2 Energy | -1809.30827981 | Eh |
| Dispersion correction | -0.069165314 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 66.54124 | -65.20727 | 1.33396 |
| y | -71.88563 | 70.09651 | -1.78913 |
| z | -103.58951 | 101.00265 | -2.58686 |
| μ [Debye] | 8.68397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.44086452 | Eh |
| CPCM Dielectric | -0.01388258 | Eh |
| Nuclear Repulsion | 4482.55673601 | Eh |
| MP2 Energy | -1809.30827981 | Eh |
| Dispersion correction | -0.069165314 | Eh |
Report data
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