GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-01-rxt/3f-pcy2tbu-01-rxt-orcasp 3f-pcy2tbu-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4772 |
| 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 | O8 | 2.121734 |
| Pd1 | P28 | 2.238771 |
| Pd1 | O4 | 2.184044 |
| Pd1 | O2 | 1.988861 |
| O2 | H3 | 0.979322 |
| O4 | B7 | 1.532975 |
| O4 | H6 | 0.976900 |
| O5 | H26 | 0.970459 |
| O5 | B7 | 1.429339 |
| B7 | C9 | 1.612979 |
| B7 | O8 | 1.566959 |
| O8 | H27 | 0.978457 |
| C9 | C10 | 1.393320 |
| C9 | C11 | 1.431802 |
| C10 | H21 | 1.102188 |
| C10 | C14 | 1.425782 |
| C11 | C12 | 1.386469 |
| C11 | H19 | 1.102327 |
| C12 | H20 | 1.102287 |
| C12 | C13 | 1.426576 |
| C13 | C14 | 1.443348 |
| C13 | C18 | 1.425807 |
| C14 | C15 | 1.426551 |
| C15 | H24 | 1.101598 |
| C15 | C16 | 1.387618 |
| C16 | C17 | 1.421923 |
| C16 | H25 | 1.100735 |
| C17 | C18 | 1.387998 |
| C17 | H22 | 1.100751 |
| C18 | H23 | 1.101744 |
| P28 | C46 | 1.871125 |
| P28 | C29 | 1.873422 |
| P28 | C63 | 1.914542 |
| C29 | H42 | 1.113658 |
| C29 | C43 | 1.543488 |
| C29 | C30 | 1.543131 |
| C30 | H40 | 1.106629 |
| C30 | H41 | 1.108639 |
| C30 | C31 | 1.533916 |
| C31 | H32 | 1.110364 |
| C31 | H33 | 1.113987 |
| C31 | C34 | 1.531084 |
| C34 | H36 | 1.113003 |
| C34 | H35 | 1.110047 |
| C34 | C37 | 1.531651 |
| C37 | H39 | 1.110283 |
| C37 | C43 | 1.534490 |
| C37 | H38 | 1.113685 |
| C43 | H45 | 1.107976 |
| C43 | H44 | 1.109789 |
| C46 | C47 | 1.540178 |
| C46 | C60 | 1.543977 |
| C46 | H59 | 1.110765 |
| C47 | H49 | 1.111722 |
| C47 | H48 | 1.109558 |
| C47 | C50 | 1.537058 |
| C50 | C53 | 1.533073 |
| C50 | H51 | 1.110470 |
| C50 | H52 | 1.113336 |
| C53 | H54 | 1.113719 |
| C53 | H58 | 1.110178 |
| C53 | C55 | 1.532729 |
| C55 | C60 | 1.533533 |
| C55 | H56 | 1.113717 |
| C55 | H57 | 1.108998 |
| C60 | H61 | 1.108890 |
| C60 | H62 | 1.107973 |
| C63 | C72 | 1.539168 |
| C63 | C64 | 1.542548 |
| C63 | C68 | 1.540820 |
| C64 | H66 | 1.107304 |
| C64 | H67 | 1.111017 |
| C64 | H65 | 1.107497 |
| C68 | H69 | 1.107521 |
| C68 | H71 | 1.108392 |
| C68 | H70 | 1.110668 |
| C72 | H73 | 1.106973 |
| C72 | H75 | 1.107926 |
| C72 | H74 | 1.110732 |
Solvation input
| CPCM Dielectric | -0.01332640Eh |
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 | -1806.46719577 | Eh |
| Nuclear Repulsion | 4432.39781349 | Eh |
| Electronic Energy | -6238.86500926 | Eh |
| One Electron Energy | -11350.20919855 | Eh |
| Two Electron Energy | 5111.34418929 | Eh |
| Potential Energy | -3527.57333269 | Eh |
| Kinetic Energy | 1721.10613692 | Eh |
| Virial Ratio | 2.04959663 | |
| MP2 Energy | -1809.32281061 | Eh |
| Dispersion correction | -0.067744716 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.89610 | 8.53370 | 1.63761 |
| y | -67.51318 | 66.08301 | -1.43017 |
| z | 129.48722 | -128.54546 | 0.94176 |
| μ [Debye] | 6.02254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.46719577 | Eh |
| CPCM Dielectric | -0.0133264 | Eh |
| Nuclear Repulsion | 4432.39781349 | Eh |
| MP2 Energy | -1809.32281061 | Eh |
| Dispersion correction | -0.067744716 | Eh |
Report data
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