GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-12-ts-rxt-t1/3d-pcpt3-12-ts-rxt-t1-orcasp 3d-pcpt3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4940 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985300 |
| Pd1 | P28 | 2.210612 |
| Pd1 | O4 | 2.107328 |
| O2 | H3 | 0.980693 |
| O4 | H6 | 0.979854 |
| O4 | B7 | 1.594625 |
| O5 | B7 | 1.425196 |
| O5 | H26 | 0.973486 |
| B7 | C9 | 1.632275 |
| B7 | O8 | 1.482504 |
| O8 | H27 | 0.973588 |
| C9 | C11 | 1.434012 |
| C9 | C10 | 1.400233 |
| C10 | C14 | 1.429855 |
| C10 | H21 | 1.103118 |
| C11 | H19 | 1.101046 |
| C11 | C12 | 1.385010 |
| C12 | C13 | 1.429609 |
| C12 | H20 | 1.102296 |
| C13 | C14 | 1.441947 |
| C13 | C18 | 1.423855 |
| C14 | C15 | 1.425612 |
| C15 | H24 | 1.101635 |
| C15 | C16 | 1.390057 |
| C16 | C17 | 1.419846 |
| C16 | H25 | 1.100674 |
| C17 | H22 | 1.100620 |
| C17 | C18 | 1.389361 |
| C18 | H23 | 1.101641 |
| P28 | C29 | 1.858526 |
| P28 | C57 | 1.858812 |
| P28 | C43 | 1.857149 |
| C29 | H42 | 1.110706 |
| C29 | C30 | 1.561973 |
| C29 | C39 | 1.561869 |
| C30 | H37 | 1.109068 |
| C30 | H38 | 1.106809 |
| C30 | C31 | 1.539099 |
| C31 | H33 | 1.112248 |
| C31 | C34 | 1.531775 |
| C31 | H32 | 1.108167 |
| C34 | C39 | 1.535456 |
| C34 | H36 | 1.112349 |
| C34 | H35 | 1.108441 |
| C39 | H40 | 1.109945 |
| C39 | H41 | 1.109018 |
| C43 | H44 | 1.112040 |
| C43 | C54 | 1.547276 |
| C43 | C45 | 1.563967 |
| C45 | C47 | 1.547027 |
| C45 | H46 | 1.108029 |
| C45 | H53 | 1.108688 |
| C47 | H48 | 1.107472 |
| C47 | H52 | 1.109980 |
| C47 | C49 | 1.534902 |
| C49 | H51 | 1.108683 |
| C49 | H50 | 1.112568 |
| C49 | C54 | 1.533876 |
| C54 | H55 | 1.107537 |
| C54 | H56 | 1.107867 |
| C57 | H58 | 1.106895 |
| C57 | C68 | 1.561222 |
| C57 | C59 | 1.555365 |
| C59 | C62 | 1.538752 |
| C59 | H60 | 1.111800 |
| C59 | H61 | 1.107864 |
| C62 | C64 | 1.534780 |
| C62 | H63 | 1.108794 |
| C62 | H67 | 1.111505 |
| C64 | H66 | 1.112511 |
| C64 | H65 | 1.108257 |
| C64 | C68 | 1.537584 |
| C68 | H69 | 1.107547 |
| C68 | H70 | 1.105661 |
Solvation input
| CPCM Dielectric | -0.01525327Eh |
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 | -1766.07980804 | Eh |
| Nuclear Repulsion | 4218.78871811 | Eh |
| Electronic Energy | -5984.86852615 | Eh |
| One Electron Energy | -10869.80929934 | Eh |
| Two Electron Energy | 4884.94077319 | Eh |
| Potential Energy | -3447.08120787 | Eh |
| Kinetic Energy | 1681.00139984 | Eh |
| Virial Ratio | 2.05061174 | |
| MP2 Energy | -1768.84193869 | Eh |
| Dispersion correction | -0.065423860 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.76190 | -0.19584 | -1.95774 |
| y | 87.84744 | -85.73362 | 2.11381 |
| z | -42.92010 | 42.24981 | -0.67029 |
| μ [Debye] | 7.51884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.07980804 | Eh |
| CPCM Dielectric | -0.01525327 | Eh |
| Nuclear Repulsion | 4218.78871811 | Eh |
| MP2 Energy | -1768.84193869 | Eh |
| Dispersion correction | -0.065423860 | Eh |
Report data
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