GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-22-c5/3e-pcy3-22-c5-orcasp 3e-pcy3-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4852 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.076773 |
| Pd1 | O27 | 2.289312 |
| Pd1 | P31 | 2.268276 |
| Pd1 | C10 | 1.975923 |
| O2 | B4 | 1.326512 |
| H3 | O27 | 0.978028 |
| B4 | O5 | 1.387864 |
| B4 | O6 | 1.446979 |
| O5 | H29 | 0.973835 |
| O6 | H30 | 0.975312 |
| O7 | H9 | 0.982301 |
| O7 | H8 | 0.984377 |
| C10 | C11 | 1.392869 |
| C10 | C12 | 1.427133 |
| C11 | C15 | 1.426952 |
| C11 | H22 | 1.101187 |
| C12 | H20 | 1.099803 |
| C12 | C13 | 1.389272 |
| C13 | H21 | 1.101987 |
| C13 | C14 | 1.424051 |
| C14 | C19 | 1.425864 |
| C14 | C15 | 1.443586 |
| C15 | C16 | 1.427269 |
| C16 | H25 | 1.101490 |
| C16 | C17 | 1.386885 |
| C17 | C18 | 1.422194 |
| C17 | H26 | 1.100885 |
| C18 | C19 | 1.387087 |
| C18 | H23 | 1.100651 |
| C19 | H24 | 1.101672 |
| O27 | H28 | 1.007364 |
| P31 | C66 | 1.878389 |
| P31 | C49 | 1.884491 |
| P31 | C32 | 1.869927 |
| C32 | C46 | 1.540252 |
| C32 | C33 | 1.539945 |
| C32 | H45 | 1.111785 |
| C33 | H44 | 1.112800 |
| C33 | C34 | 1.534801 |
| C33 | H43 | 1.107303 |
| C34 | C37 | 1.533482 |
| C34 | H35 | 1.109899 |
| C34 | H36 | 1.112639 |
| C37 | H38 | 1.110189 |
| C37 | H39 | 1.113784 |
| C37 | C40 | 1.533894 |
| C40 | H41 | 1.113159 |
| C40 | H42 | 1.110392 |
| C40 | C46 | 1.537684 |
| C46 | H47 | 1.113168 |
| C46 | H48 | 1.108634 |
| C49 | C50 | 1.538474 |
| C49 | H65 | 1.114345 |
| C49 | C62 | 1.543396 |
| C50 | H52 | 1.108707 |
| C50 | C53 | 1.536456 |
| C50 | H51 | 1.110620 |
| C53 | H54 | 1.110219 |
| C53 | C55 | 1.533319 |
| C53 | H61 | 1.113634 |
| C55 | H56 | 1.113426 |
| C55 | H57 | 1.110149 |
| C55 | C58 | 1.533008 |
| C58 | H59 | 1.110150 |
| C58 | C62 | 1.534274 |
| C58 | H60 | 1.113562 |
| C62 | H63 | 1.111615 |
| C62 | H64 | 1.107595 |
| C66 | C80 | 1.543751 |
| C66 | H79 | 1.115089 |
| C66 | C67 | 1.543621 |
| C67 | H68 | 1.107969 |
| C67 | C70 | 1.535583 |
| C67 | H69 | 1.110159 |
| C70 | H72 | 1.114198 |
| C70 | C73 | 1.532407 |
| C70 | H71 | 1.110197 |
| C73 | H78 | 1.110228 |
| C73 | H74 | 1.111691 |
| C73 | C75 | 1.532342 |
| C75 | C80 | 1.534123 |
| C75 | H76 | 1.114461 |
| C75 | H77 | 1.110412 |
| C80 | H82 | 1.104769 |
| C80 | H81 | 1.110751 |
Solvation input
| CPCM Dielectric | -0.01573557Eh |
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 | -1959.94369564 | Eh |
| Nuclear Repulsion | 4979.89600574 | Eh |
| Electronic Energy | -6939.83970139 | Eh |
| One Electron Energy | -12652.06391980 | Eh |
| Two Electron Energy | 5712.22421841 | Eh |
| Potential Energy | -3834.03097126 | Eh |
| Kinetic Energy | 1874.08727562 | Eh |
| Virial Ratio | 2.04581239 | |
| MP2 Energy | -1963.07087742 | Eh |
| Dispersion correction | -0.071840968 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.29513 | -27.69521 | -0.40009 |
| y | 96.48431 | -93.60773 | 2.87658 |
| z | -65.22735 | 65.81040 | 0.58304 |
| μ [Debye] | 7.52935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.94369564 | Eh |
| CPCM Dielectric | -0.01573557 | Eh |
| Nuclear Repulsion | 4979.89600574 | Eh |
| MP2 Energy | -1963.07087742 | Eh |
| Dispersion correction | -0.071840968 | Eh |
Report data
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