GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-12-ts-rxt-t1/3f-pcy2tbu-12-ts-rxt-t1-orcasp 3f-pcy2tbu-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4750 |
| 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 | O2 | 1.989362 |
| Pd1 | O4 | 2.109698 |
| Pd1 | P28 | 2.227865 |
| O2 | H3 | 0.980200 |
| O4 | H6 | 0.979719 |
| O4 | B7 | 1.592167 |
| O5 | B7 | 1.425780 |
| O5 | H26 | 0.973542 |
| B7 | O8 | 1.481942 |
| B7 | C9 | 1.631136 |
| O8 | H27 | 0.973573 |
| C9 | C11 | 1.434328 |
| C9 | C10 | 1.400038 |
| C10 | C14 | 1.429664 |
| C10 | H21 | 1.103029 |
| C11 | C12 | 1.384277 |
| C11 | H19 | 1.101263 |
| C12 | H20 | 1.102318 |
| C12 | C13 | 1.429251 |
| C13 | C14 | 1.442145 |
| C13 | C18 | 1.423927 |
| C14 | C15 | 1.425337 |
| C15 | H24 | 1.101673 |
| C15 | C16 | 1.389849 |
| C16 | H25 | 1.100658 |
| C16 | C17 | 1.419805 |
| C17 | H22 | 1.100672 |
| C17 | C18 | 1.389632 |
| C18 | H23 | 1.101747 |
| P28 | C29 | 1.873023 |
| P28 | C63 | 1.916036 |
| P28 | C46 | 1.872807 |
| C29 | C30 | 1.539409 |
| C29 | C43 | 1.541578 |
| C29 | H42 | 1.110057 |
| C30 | H40 | 1.108778 |
| C30 | H41 | 1.112412 |
| C30 | C31 | 1.537679 |
| C31 | C34 | 1.533356 |
| C31 | H33 | 1.113144 |
| C31 | H32 | 1.110346 |
| C34 | H36 | 1.113681 |
| C34 | C37 | 1.533256 |
| C34 | H35 | 1.110147 |
| C37 | C43 | 1.533103 |
| C37 | H39 | 1.109143 |
| C37 | H38 | 1.113387 |
| C43 | H44 | 1.109471 |
| C43 | H45 | 1.106642 |
| C46 | C60 | 1.542256 |
| C46 | C47 | 1.543488 |
| C46 | H59 | 1.114682 |
| C47 | H48 | 1.106702 |
| C47 | H49 | 1.110695 |
| C47 | C50 | 1.535062 |
| C50 | H52 | 1.113946 |
| C50 | H51 | 1.110061 |
| C50 | C53 | 1.531332 |
| C53 | H58 | 1.110060 |
| C53 | H54 | 1.112555 |
| C53 | C55 | 1.531982 |
| C55 | C60 | 1.535216 |
| C55 | H57 | 1.110181 |
| C55 | H56 | 1.113840 |
| C60 | H62 | 1.107128 |
| C60 | H61 | 1.107892 |
| C63 | C68 | 1.539667 |
| C63 | C64 | 1.542342 |
| C63 | C72 | 1.540489 |
| C64 | H65 | 1.110825 |
| C64 | H66 | 1.108137 |
| C64 | H67 | 1.107293 |
| C68 | H71 | 1.106536 |
| C68 | H70 | 1.107458 |
| C68 | H69 | 1.110728 |
| C72 | H73 | 1.110412 |
| C72 | H74 | 1.108460 |
| C72 | H75 | 1.108557 |
Solvation input
| CPCM Dielectric | -0.01560033Eh |
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 | -1806.44675470 | Eh |
| Nuclear Repulsion | 4460.29090484 | Eh |
| Electronic Energy | -6266.73765954 | Eh |
| One Electron Energy | -11405.52145179 | Eh |
| Two Electron Energy | 5138.78379225 | Eh |
| Potential Energy | -3527.59985874 | Eh |
| Kinetic Energy | 1721.15310404 | Eh |
| Virial Ratio | 2.04955611 | |
| MP2 Energy | -1809.30651269 | Eh |
| Dispersion correction | -0.068877613 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.79547 | -20.94546 | 1.85000 |
| y | 64.35541 | -62.19348 | 2.16193 |
| z | 99.70486 | -98.70792 | 0.99694 |
| μ [Debye] | 7.66357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.4467547 | Eh |
| CPCM Dielectric | -0.01560033 | Eh |
| Nuclear Repulsion | 4460.29090484 | Eh |
| MP2 Energy | -1809.30651269 | Eh |
| Dispersion correction | -0.068877613 | Eh |
Report data
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