GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-02-ts-rxt-c1/3e-pcy3-02-ts-rxt-c1-orcasp 3e-pcy3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4892 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.024945 |
| Pd1 | O2 | 2.134468 |
| Pd1 | P28 | 2.225905 |
| O2 | H4 | 0.976733 |
| O2 | B5 | 1.572441 |
| O3 | B5 | 1.434439 |
| O3 | H27 | 0.971878 |
| B5 | C9 | 1.643242 |
| B5 | O6 | 1.470939 |
| O6 | H26 | 0.975613 |
| O7 | H8 | 0.979604 |
| C9 | C10 | 1.404000 |
| C9 | C11 | 1.436425 |
| C10 | C14 | 1.429382 |
| C10 | H21 | 1.102242 |
| C11 | C12 | 1.383421 |
| C11 | H19 | 1.101064 |
| C12 | C13 | 1.429660 |
| C12 | H20 | 1.102128 |
| C13 | C14 | 1.441586 |
| C13 | C18 | 1.424181 |
| C14 | C15 | 1.424975 |
| C15 | H24 | 1.101634 |
| C15 | C16 | 1.388414 |
| C16 | H25 | 1.100703 |
| C16 | C17 | 1.420764 |
| C17 | H22 | 1.100693 |
| C17 | C18 | 1.389128 |
| C18 | H23 | 1.101681 |
| P28 | C63 | 1.863045 |
| P28 | C46 | 1.866573 |
| P28 | C29 | 1.877993 |
| C29 | H42 | 1.115183 |
| C29 | C30 | 1.540397 |
| C29 | C43 | 1.542749 |
| C30 | H40 | 1.108522 |
| C30 | H41 | 1.111033 |
| C30 | C31 | 1.535993 |
| C31 | H32 | 1.110254 |
| C31 | H33 | 1.113797 |
| C31 | C34 | 1.532988 |
| C34 | H36 | 1.113325 |
| C34 | H35 | 1.110218 |
| C34 | C37 | 1.532158 |
| C37 | H38 | 1.113675 |
| C37 | H39 | 1.110011 |
| C37 | C43 | 1.532317 |
| C43 | H44 | 1.112392 |
| C43 | H45 | 1.106254 |
| C46 | C59 | 1.539047 |
| C46 | C47 | 1.541972 |
| C46 | H62 | 1.115117 |
| C47 | H49 | 1.108406 |
| C47 | H48 | 1.112888 |
| C47 | C50 | 1.534802 |
| C50 | H51 | 1.109973 |
| C50 | C52 | 1.531785 |
| C50 | H58 | 1.114107 |
| C52 | C55 | 1.532649 |
| C52 | H54 | 1.110230 |
| C52 | H53 | 1.111076 |
| C55 | C59 | 1.535005 |
| C55 | H56 | 1.110484 |
| C55 | H57 | 1.113854 |
| C59 | H61 | 1.108422 |
| C59 | H60 | 1.108965 |
| C63 | H76 | 1.110528 |
| C63 | C77 | 1.538396 |
| C63 | C64 | 1.541396 |
| C64 | H66 | 1.110818 |
| C64 | C67 | 1.534840 |
| C64 | H65 | 1.108170 |
| C67 | H69 | 1.113004 |
| C67 | C70 | 1.534346 |
| C67 | H68 | 1.110088 |
| C70 | H75 | 1.110173 |
| C70 | H71 | 1.113683 |
| C70 | C72 | 1.534084 |
| C72 | H73 | 1.113168 |
| C72 | H74 | 1.110364 |
| C72 | C77 | 1.536531 |
| C77 | H78 | 1.112411 |
| C77 | H79 | 1.110972 |
Solvation input
| CPCM Dielectric | -0.01419401Eh |
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 | -1883.62739280 | Eh |
| Nuclear Repulsion | 4814.11412679 | Eh |
| Electronic Energy | -6697.74151958 | Eh |
| One Electron Energy | -12215.82063467 | Eh |
| Two Electron Energy | 5518.07911508 | Eh |
| Potential Energy | -3681.67885935 | Eh |
| Kinetic Energy | 1798.05146655 | Eh |
| Virial Ratio | 2.04759370 | |
| MP2 Energy | -1886.62951533 | Eh |
| Dispersion correction | -0.071870939 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.78482 | 47.04293 | -0.74188 |
| y | 6.46630 | -5.12471 | 1.34159 |
| z | 121.09168 | -118.60465 | 2.48702 |
| μ [Debye] | 7.42603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.6273928 | Eh |
| CPCM Dielectric | -0.01419401 | Eh |
| Nuclear Repulsion | 4814.11412679 | Eh |
| MP2 Energy | -1886.62951533 | Eh |
| Dispersion correction | -0.071870939 | Eh |
Report data
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