GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-02-ts-rxt-c1/3f-pcy2tbu-02-ts-rxt-c1-orcasp 3f-pcy2tbu-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4770 |
| 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 | O7 | 2.016341 |
| Pd1 | P28 | 2.238879 |
| Pd1 | O2 | 2.127735 |
| O2 | B5 | 1.573541 |
| O2 | H4 | 0.977135 |
| O3 | H27 | 0.971893 |
| O3 | B5 | 1.435449 |
| B5 | O6 | 1.466900 |
| B5 | C9 | 1.643141 |
| O6 | H26 | 0.975463 |
| O7 | H8 | 0.979633 |
| C9 | C11 | 1.436246 |
| C9 | C10 | 1.404248 |
| C10 | H21 | 1.102287 |
| C10 | C14 | 1.430180 |
| C11 | C12 | 1.383227 |
| C11 | H19 | 1.101122 |
| C12 | H20 | 1.102103 |
| C12 | C13 | 1.429936 |
| C13 | C18 | 1.424052 |
| C13 | C14 | 1.441150 |
| C14 | C15 | 1.424611 |
| C15 | H24 | 1.101516 |
| C15 | C16 | 1.388591 |
| C16 | H25 | 1.100742 |
| C16 | C17 | 1.420600 |
| C17 | H22 | 1.100699 |
| C17 | C18 | 1.389287 |
| C18 | H23 | 1.101661 |
| P28 | C63 | 1.920342 |
| P28 | C29 | 1.869194 |
| P28 | C46 | 1.867829 |
| C29 | H42 | 1.113296 |
| C29 | C43 | 1.544547 |
| C29 | C30 | 1.538861 |
| C30 | C31 | 1.535192 |
| C30 | H41 | 1.108066 |
| C30 | H40 | 1.107033 |
| C31 | H32 | 1.110430 |
| C31 | H33 | 1.113943 |
| C31 | C34 | 1.532319 |
| C34 | H35 | 1.110277 |
| C34 | H36 | 1.110466 |
| C34 | C37 | 1.531434 |
| C37 | H39 | 1.109983 |
| C37 | C43 | 1.534581 |
| C37 | H38 | 1.114223 |
| C43 | H45 | 1.107847 |
| C43 | H44 | 1.113015 |
| C46 | H59 | 1.111081 |
| C46 | C60 | 1.541679 |
| C46 | C47 | 1.539931 |
| C47 | C50 | 1.536726 |
| C47 | H49 | 1.111573 |
| C47 | H48 | 1.109148 |
| C50 | H51 | 1.110247 |
| C50 | H52 | 1.113292 |
| C50 | C53 | 1.533289 |
| C53 | H54 | 1.113512 |
| C53 | H58 | 1.110089 |
| C53 | C55 | 1.533462 |
| C55 | C60 | 1.533262 |
| C55 | H56 | 1.113567 |
| C55 | H57 | 1.110212 |
| C60 | H62 | 1.109160 |
| C60 | H61 | 1.108512 |
| C63 | C72 | 1.540790 |
| C63 | C64 | 1.539711 |
| C63 | C68 | 1.543013 |
| C64 | H66 | 1.110640 |
| C64 | H65 | 1.106706 |
| C64 | H67 | 1.108126 |
| C68 | H70 | 1.106486 |
| C68 | H71 | 1.107081 |
| C68 | H69 | 1.111031 |
| C72 | H74 | 1.108316 |
| C72 | H75 | 1.110625 |
| C72 | H73 | 1.106826 |
Solvation input
| CPCM Dielectric | -0.01419770Eh |
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 | -1806.44004025 | Eh |
| Nuclear Repulsion | 4488.07564717 | Eh |
| Electronic Energy | -6294.51568741 | Eh |
| One Electron Energy | -11461.01843961 | Eh |
| Two Electron Energy | 5166.50275219 | Eh |
| Potential Energy | -3527.63525284 | Eh |
| Kinetic Energy | 1721.19521259 | Eh |
| Virial Ratio | 2.04952653 | |
| MP2 Energy | -1809.29950176 | Eh |
| Dispersion correction | -0.069691377 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.37104 | -24.40561 | -1.03457 |
| y | 113.90363 | -111.28549 | 2.61814 |
| z | 80.49040 | -79.31415 | 1.17625 |
| μ [Debye] | 7.75501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.44004025 | Eh |
| CPCM Dielectric | -0.0141977 | Eh |
| Nuclear Repulsion | 4488.07564717 | Eh |
| MP2 Energy | -1809.29950176 | Eh |
| Dispersion correction | -0.069691377 | Eh |
Report data
This HTML file
