GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-05-c2/3j-iprjohnphos-05-c2-orcasp 3j-iprjohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4494 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.147777 |
| Pd1 | C9 | 1.984368 |
| Pd1 | O7 | 2.200705 |
| Pd1 | P28 | 2.252769 |
| O2 | H3 | 0.976894 |
| O2 | B4 | 1.556074 |
| B4 | O5 | 1.435175 |
| B4 | O6 | 1.438549 |
| B4 | O7 | 1.529331 |
| O5 | H27 | 0.971788 |
| O6 | H26 | 0.971900 |
| O7 | H8 | 0.980089 |
| C9 | C11 | 1.431954 |
| C9 | C10 | 1.392642 |
| C10 | C14 | 1.427891 |
| C10 | H21 | 1.100438 |
| C11 | H19 | 1.099972 |
| C11 | C12 | 1.388749 |
| C12 | H20 | 1.102189 |
| C12 | C13 | 1.425030 |
| C13 | C14 | 1.442675 |
| C13 | C18 | 1.425472 |
| C14 | C15 | 1.426727 |
| C15 | C16 | 1.387162 |
| C15 | H24 | 1.101732 |
| C16 | C17 | 1.421813 |
| C16 | H25 | 1.100846 |
| C17 | C18 | 1.387413 |
| C17 | H22 | 1.100606 |
| C18 | H23 | 1.101660 |
| P28 | C50 | 1.880777 |
| P28 | C29 | 1.860224 |
| P28 | C60 | 1.885654 |
| C29 | C48 | 1.415683 |
| C29 | C30 | 1.423569 |
| C30 | C31 | 1.415808 |
| C30 | C37 | 1.488506 |
| C31 | H32 | 1.100360 |
| C31 | C33 | 1.397997 |
| C33 | H34 | 1.100472 |
| C33 | C35 | 1.401999 |
| C35 | C48 | 1.399494 |
| C35 | H36 | 1.100322 |
| C37 | C46 | 1.414507 |
| C37 | C38 | 1.410477 |
| C38 | C40 | 1.404565 |
| C38 | H39 | 1.098818 |
| C40 | C42 | 1.400870 |
| C40 | H41 | 1.100267 |
| C42 | H43 | 1.099294 |
| C42 | C44 | 1.403423 |
| C44 | H45 | 1.099105 |
| C44 | C46 | 1.403151 |
| C46 | H47 | 1.101274 |
| C48 | H49 | 1.098181 |
| C50 | H51 | 1.111470 |
| C50 | C52 | 1.533709 |
| C50 | C56 | 1.532657 |
| C52 | H53 | 1.109720 |
| C52 | H54 | 1.107729 |
| C52 | H55 | 1.109278 |
| C56 | H57 | 1.108592 |
| C56 | H59 | 1.110020 |
| C56 | H58 | 1.109546 |
| C60 | C66 | 1.531752 |
| C60 | H61 | 1.110778 |
| C60 | C62 | 1.532363 |
| C62 | H65 | 1.106199 |
| C62 | H63 | 1.109571 |
| C62 | H64 | 1.109290 |
| C66 | H67 | 1.107653 |
| C66 | H68 | 1.110003 |
| C66 | H69 | 1.107977 |
Solvation input
| CPCM Dielectric | -0.01800177Eh |
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 | -1877.75081428 | Eh |
| Nuclear Repulsion | 4505.65107104 | Eh |
| Electronic Energy | -6383.40188532 | Eh |
| One Electron Energy | -11592.53015969 | Eh |
| Two Electron Energy | 5209.12827437 | Eh |
| Potential Energy | -3669.82733743 | Eh |
| Kinetic Energy | 1792.07652315 | Eh |
| Virial Ratio | 2.04780727 | |
| MP2 Energy | -1880.67645011 | Eh |
| Dispersion correction | -0.068588923 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.01968 | 1.96641 | 0.94672 |
| y | -75.35876 | 72.74718 | -2.61158 |
| z | 26.05073 | -26.07685 | -0.02612 |
| μ [Debye] | 7.06114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.75081428 | Eh |
| CPCM Dielectric | -0.01800177 | Eh |
| Nuclear Repulsion | 4505.65107104 | Eh |
| MP2 Energy | -1880.67645011 | Eh |
| Dispersion correction | -0.068588923 | Eh |
Report data
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