GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-22-c5/3f-pcy2tbu-22-c5-orcasp 3f-pcy2tbu-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4730 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 2.285397 |
| Pd1 | P31 | 2.278299 |
| Pd1 | O2 | 2.097183 |
| Pd1 | C10 | 1.968923 |
| O2 | B4 | 1.327597 |
| H3 | O27 | 0.976909 |
| B4 | O6 | 1.441754 |
| B4 | O5 | 1.388647 |
| O5 | H29 | 0.974030 |
| O6 | H30 | 0.974890 |
| O7 | H8 | 0.984010 |
| O7 | H9 | 0.976731 |
| C10 | C12 | 1.427054 |
| C10 | C11 | 1.390967 |
| C11 | H22 | 1.101101 |
| C11 | C15 | 1.427947 |
| C12 | H20 | 1.100669 |
| C12 | C13 | 1.389008 |
| C13 | H21 | 1.102111 |
| C13 | C14 | 1.425277 |
| C14 | C15 | 1.443569 |
| C14 | C19 | 1.425886 |
| C15 | C16 | 1.426937 |
| C16 | H25 | 1.101680 |
| C16 | C17 | 1.387143 |
| C17 | C18 | 1.421938 |
| C17 | H26 | 1.100919 |
| C18 | H23 | 1.100660 |
| C18 | C19 | 1.387313 |
| C19 | H24 | 1.101664 |
| O27 | H28 | 1.012477 |
| P31 | C66 | 1.927830 |
| P31 | C49 | 1.877712 |
| P31 | C32 | 1.880381 |
| C32 | C46 | 1.542911 |
| C32 | H45 | 1.114141 |
| C32 | C33 | 1.541969 |
| C33 | H43 | 1.106495 |
| C33 | C34 | 1.535726 |
| C33 | H44 | 1.108570 |
| C34 | H35 | 1.110248 |
| C34 | C37 | 1.531496 |
| C34 | H36 | 1.114134 |
| C37 | C40 | 1.531225 |
| C37 | H38 | 1.110178 |
| C37 | H39 | 1.112761 |
| C40 | C46 | 1.534076 |
| C40 | H42 | 1.109926 |
| C40 | H41 | 1.114317 |
| C46 | H48 | 1.107734 |
| C46 | H47 | 1.106397 |
| C49 | C63 | 1.544336 |
| C49 | C50 | 1.538172 |
| C49 | H62 | 1.111283 |
| C50 | H51 | 1.108969 |
| C50 | C53 | 1.537902 |
| C50 | H52 | 1.112153 |
| C53 | H55 | 1.113483 |
| C53 | H54 | 1.110455 |
| C53 | C56 | 1.533889 |
| C56 | H57 | 1.113475 |
| C56 | H61 | 1.110313 |
| C56 | C58 | 1.534648 |
| C58 | C63 | 1.533332 |
| C58 | H59 | 1.113702 |
| C58 | H60 | 1.110046 |
| C63 | H64 | 1.109589 |
| C63 | H65 | 1.109853 |
| C66 | C71 | 1.539779 |
| C66 | C75 | 1.539072 |
| C66 | C67 | 1.541880 |
| C67 | H68 | 1.107052 |
| C67 | H70 | 1.111005 |
| C67 | H69 | 1.109435 |
| C71 | H72 | 1.105831 |
| C71 | H73 | 1.110542 |
| C71 | H74 | 1.107783 |
| C75 | H78 | 1.111002 |
| C75 | H77 | 1.105987 |
| C75 | H76 | 1.107350 |
Solvation input
| CPCM Dielectric | -0.01652460Eh |
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 | -1882.75559211 | Eh |
| Nuclear Repulsion | 4626.04483251 | Eh |
| Electronic Energy | -6508.80042463 | Eh |
| One Electron Energy | -11842.19288893 | Eh |
| Two Electron Energy | 5333.39246430 | Eh |
| Potential Energy | -3680.01561189 | Eh |
| Kinetic Energy | 1797.26001978 | Eh |
| Virial Ratio | 2.04756995 | |
| MP2 Energy | -1885.73840845 | Eh |
| Dispersion correction | -0.069188646 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.74529 | -3.89158 | -1.14628 |
| y | 123.04897 | -121.60154 | 1.44743 |
| z | -3.47815 | 6.07840 | 2.60025 |
| μ [Debye] | 8.10603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.75559211 | Eh |
| CPCM Dielectric | -0.0165246 | Eh |
| Nuclear Repulsion | 4626.04483251 | Eh |
| MP2 Energy | -1885.73840845 | Eh |
| Dispersion correction | -0.069188646 | Eh |
Report data
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