GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-04-ts-c1-c2 3d-cyjohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1367 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.131754 |
| Pd1 | C9 | 2.182944 |
| Pd1 | O2 | 2.016191 |
| Pd1 | P28 | 2.245289 |
| O2 | H3 | 0.979350 |
| O4 | B7 | 1.518321 |
| O4 | H6 | 0.978399 |
| O5 | B7 | 1.429753 |
| O5 | H26 | 0.972852 |
| B7 | C9 | 1.833019 |
| B7 | O8 | 1.421824 |
| O8 | H27 | 0.971472 |
| C9 | C10 | 1.401644 |
| C9 | C11 | 1.443598 |
| C10 | H21 | 1.102026 |
| C10 | C14 | 1.423177 |
| C11 | H19 | 1.102978 |
| C11 | C12 | 1.382037 |
| C12 | H20 | 1.101801 |
| C12 | C13 | 1.430712 |
| C13 | C14 | 1.443671 |
| C13 | C18 | 1.423332 |
| C14 | C15 | 1.426094 |
| C15 | H24 | 1.100421 |
| C15 | C16 | 1.387701 |
| C16 | H25 | 1.100658 |
| C16 | C17 | 1.420938 |
| C17 | H22 | 1.100750 |
| C17 | C18 | 1.389779 |
| C18 | H23 | 1.101428 |
| P28 | C50 | 1.869240 |
| P28 | C29 | 1.857170 |
| P28 | C67 | 1.868807 |
| C29 | C30 | 1.426476 |
| C29 | C48 | 1.410998 |
| C30 | C37 | 1.492003 |
| C30 | C31 | 1.410878 |
| C31 | C33 | 1.401316 |
| C31 | H32 | 1.100587 |
| C33 | H34 | 1.100536 |
| C33 | C35 | 1.400354 |
| C35 | H36 | 1.100092 |
| C35 | C48 | 1.401827 |
| C37 | C38 | 1.412028 |
| C37 | C46 | 1.410325 |
| C38 | C40 | 1.402249 |
| C38 | H39 | 1.100909 |
| C40 | H41 | 1.100846 |
| C40 | C42 | 1.404909 |
| C42 | H43 | 1.100608 |
| C42 | C44 | 1.401849 |
| C44 | H45 | 1.099917 |
| C44 | C46 | 1.402770 |
| C46 | H47 | 1.101504 |
| C48 | H49 | 1.096909 |
| C50 | C51 | 1.539616 |
| C50 | H66 | 1.111728 |
| C50 | C63 | 1.538764 |
| C51 | C54 | 1.534816 |
| C51 | H52 | 1.106191 |
| C51 | H53 | 1.112086 |
| C54 | H62 | 1.112353 |
| C54 | H55 | 1.110510 |
| C54 | C56 | 1.533430 |
| C56 | H61 | 1.110499 |
| C56 | H57 | 1.114017 |
| C56 | C58 | 1.533818 |
| C58 | C63 | 1.536440 |
| C58 | H59 | 1.110655 |
| C58 | H60 | 1.112741 |
| C63 | H65 | 1.107371 |
| C63 | H64 | 1.110828 |
| C67 | C68 | 1.542971 |
| C67 | H80 | 1.114782 |
| C67 | C81 | 1.540623 |
| C68 | C71 | 1.534313 |
| C68 | H69 | 1.108705 |
| C68 | H70 | 1.109715 |
| C71 | C74 | 1.534156 |
| C71 | H73 | 1.112598 |
| C71 | H72 | 1.110274 |
| C74 | C76 | 1.533755 |
| C74 | H75 | 1.110278 |
| C74 | H79 | 1.113444 |
| C76 | H77 | 1.113812 |
| C76 | C81 | 1.536141 |
| C76 | H78 | 1.110286 |
| C81 | H82 | 1.107966 |
| C81 | H83 | 1.110912 |
Solvation input
| CPCM Dielectric | -0.01696961Eh |
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 | -2110.39649966 | Eh |
| Nuclear Repulsion | 5914.18781215 | Eh |
| Electronic Energy | -8024.58431181 | Eh |
| One Electron Energy | -14718.20306825 | Eh |
| Two Electron Energy | 6693.61875644 | Eh |
| Potential Energy | -4134.16421807 | Eh |
| Kinetic Energy | 2023.76771841 | Eh |
| Virial Ratio | 2.04280569 | |
| MP2 Energy | -2113.7836739 | Eh |
| Dispersion correction | -0.083898417 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.57936 | -31.62629 | -0.04694 |
| y | 64.49332 | -63.94597 | 0.54736 |
| z | -128.20321 | 125.31359 | -2.88963 |
| μ [Debye] | 7.47641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.39649966 | Eh |
| CPCM Dielectric | -0.01696961 | Eh |
| Nuclear Repulsion | 5914.18781215 | Eh |
| MP2 Energy | -2113.7836739 | Eh |
| Dispersion correction | -0.083898417 | Eh |
Report data
This HTML file
