GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-15-t2/3h-ptbu3-15-t2-orcasp 3h-ptbu3-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4636 |
| 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 | O4 | 2.196657 |
| Pd1 | C9 | 2.013095 |
| Pd1 | O2 | 1.980242 |
| Pd1 | P28 | 2.474598 |
| O2 | H3 | 0.977633 |
| O4 | H6 | 0.977228 |
| O4 | B7 | 1.406569 |
| O5 | B7 | 1.353567 |
| O5 | H27 | 0.989283 |
| B7 | O8 | 1.371802 |
| O8 | H26 | 0.973768 |
| C9 | C10 | 1.397805 |
| C9 | C11 | 1.433452 |
| C10 | C14 | 1.430825 |
| C10 | H21 | 1.103003 |
| C11 | C12 | 1.386653 |
| C11 | H19 | 1.101197 |
| C12 | H20 | 1.102363 |
| C12 | C13 | 1.427127 |
| C13 | C18 | 1.425020 |
| C13 | C14 | 1.442149 |
| C14 | C15 | 1.425659 |
| C15 | C16 | 1.387687 |
| C15 | H24 | 1.101496 |
| C16 | H25 | 1.100825 |
| C16 | C17 | 1.421095 |
| C17 | C18 | 1.387844 |
| C17 | H22 | 1.100666 |
| C18 | H23 | 1.101615 |
| P28 | C42 | 1.940465 |
| P28 | C55 | 1.944584 |
| P28 | C29 | 1.946804 |
| C29 | C38 | 1.538923 |
| C29 | C30 | 1.541467 |
| C29 | C34 | 1.544724 |
| C30 | H32 | 1.111134 |
| C30 | H31 | 1.108260 |
| C30 | H33 | 1.104358 |
| C34 | H35 | 1.110605 |
| C34 | H37 | 1.106643 |
| C34 | H36 | 1.109716 |
| C38 | H39 | 1.111745 |
| C38 | H40 | 1.104304 |
| C38 | H41 | 1.105937 |
| C42 | C43 | 1.546440 |
| C42 | C51 | 1.538813 |
| C42 | C47 | 1.543825 |
| C43 | H45 | 1.102752 |
| C43 | H46 | 1.111479 |
| C43 | H44 | 1.109089 |
| C47 | H49 | 1.105903 |
| C47 | H48 | 1.110959 |
| C47 | H50 | 1.107916 |
| C51 | H53 | 1.106463 |
| C51 | H52 | 1.111249 |
| C51 | H54 | 1.105542 |
| C55 | C56 | 1.541251 |
| C55 | C64 | 1.538072 |
| C55 | C60 | 1.546061 |
| C56 | H58 | 1.105976 |
| C56 | H59 | 1.110603 |
| C56 | H57 | 1.105198 |
| C60 | H61 | 1.102816 |
| C60 | H63 | 1.109972 |
| C60 | H62 | 1.111280 |
| C64 | H67 | 1.111564 |
| C64 | H66 | 1.105332 |
| C64 | H65 | 1.105714 |
Solvation input
| CPCM Dielectric | -0.01464196Eh |
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 | -1652.08487067 | Eh |
| Nuclear Repulsion | 3558.42240541 | Eh |
| Electronic Energy | -5210.50727608 | Eh |
| One Electron Energy | -9396.76847645 | Eh |
| Two Electron Energy | 4186.26120037 | Eh |
| Potential Energy | -3219.48976049 | Eh |
| Kinetic Energy | 1567.40488982 | Eh |
| Virial Ratio | 2.05402559 | |
| MP2 Energy | -1654.65269548 | Eh |
| Dispersion correction | -0.058726824 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.77142 | -44.60679 | 2.16463 |
| y | 1.98588 | -0.10024 | 1.88564 |
| z | -21.76084 | 21.52450 | -0.23634 |
| μ [Debye] | 7.32158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.08487067 | Eh |
| CPCM Dielectric | -0.01464196 | Eh |
| Nuclear Repulsion | 3558.42240541 | Eh |
| MP2 Energy | -1654.65269548 | Eh |
| Dispersion correction | -0.058726824 | Eh |
Report data
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