GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-15-t2/3m-cyjohnphos-15-t2-orcasp 3m-cyjohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4286 |
| 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 | C9 | 2.018792 |
| Pd1 | O2 | 1.984523 |
| Pd1 | O4 | 2.194132 |
| Pd1 | P28 | 2.417410 |
| O2 | H3 | 0.977480 |
| O4 | B7 | 1.397452 |
| O4 | H6 | 0.983486 |
| O5 | H26 | 0.973598 |
| O5 | B7 | 1.371475 |
| B7 | O8 | 1.359783 |
| O8 | H27 | 0.987116 |
| C9 | C10 | 1.397702 |
| C9 | C11 | 1.432770 |
| C10 | C14 | 1.430512 |
| C10 | H21 | 1.103258 |
| C11 | C12 | 1.386498 |
| C11 | H19 | 1.100925 |
| C12 | H20 | 1.102610 |
| C12 | C13 | 1.426897 |
| C13 | C18 | 1.425002 |
| C13 | C14 | 1.442278 |
| C14 | C15 | 1.425815 |
| C15 | C16 | 1.387735 |
| C15 | H24 | 1.101603 |
| C16 | H25 | 1.100860 |
| C16 | C17 | 1.421157 |
| C17 | H22 | 1.100707 |
| C17 | C18 | 1.387894 |
| C18 | H23 | 1.101707 |
| P28 | C29 | 1.859167 |
| P28 | C50 | 1.869502 |
| P28 | C67 | 1.877604 |
| C29 | C48 | 1.414441 |
| C29 | C30 | 1.424261 |
| C30 | C31 | 1.415598 |
| C30 | C37 | 1.489042 |
| C31 | C33 | 1.398426 |
| C31 | H32 | 1.100547 |
| C33 | H34 | 1.100497 |
| C33 | C35 | 1.402494 |
| C35 | H36 | 1.100487 |
| C35 | C48 | 1.400094 |
| C37 | C46 | 1.412312 |
| C37 | C38 | 1.417430 |
| C38 | H39 | 1.101314 |
| C38 | C40 | 1.405819 |
| C40 | C42 | 1.404582 |
| C40 | H41 | 1.100396 |
| C42 | H43 | 1.100235 |
| C42 | C44 | 1.403245 |
| C44 | H45 | 1.099871 |
| C44 | C46 | 1.403900 |
| C46 | H47 | 1.097528 |
| C48 | H49 | 1.098670 |
| C50 | H63 | 1.113791 |
| C50 | C64 | 1.534618 |
| C50 | C51 | 1.539474 |
| C51 | C52 | 1.535081 |
| C51 | H61 | 1.108116 |
| C51 | H62 | 1.114253 |
| C52 | H53 | 1.110463 |
| C52 | H54 | 1.112344 |
| C52 | C55 | 1.533100 |
| C55 | C58 | 1.533567 |
| C55 | H56 | 1.110445 |
| C55 | H57 | 1.113883 |
| C58 | H60 | 1.110596 |
| C58 | C64 | 1.537267 |
| C58 | H59 | 1.112912 |
| C64 | H66 | 1.110309 |
| C64 | H65 | 1.111824 |
| C67 | H80 | 1.113122 |
| C67 | C68 | 1.541232 |
| C67 | C81 | 1.541989 |
| C68 | H79 | 1.110332 |
| C68 | C69 | 1.533816 |
| C68 | H78 | 1.109340 |
| C69 | H71 | 1.113736 |
| C69 | H70 | 1.110436 |
| C69 | C72 | 1.532901 |
| C72 | H73 | 1.110136 |
| C72 | C75 | 1.532859 |
| C72 | H74 | 1.113460 |
| C75 | C81 | 1.533613 |
| C75 | H77 | 1.110124 |
| C75 | H76 | 1.113975 |
| C81 | H83 | 1.109699 |
| C81 | H82 | 1.114478 |
Solvation input
| CPCM Dielectric | -0.01657076Eh |
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 | -2110.43795800 | Eh |
| Nuclear Repulsion | 5663.65392548 | Eh |
| Electronic Energy | -7774.09188348 | Eh |
| One Electron Energy | -14217.22508152 | Eh |
| Two Electron Energy | 6443.13319805 | Eh |
| Potential Energy | -4134.20547875 | Eh |
| Kinetic Energy | 2023.76752076 | Eh |
| Virial Ratio | 2.04282628 | |
| MP2 Energy | -2113.81080695 | Eh |
| Dispersion correction | -0.078917204 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.68754 | 54.62470 | -2.06284 |
| y | 12.44999 | -14.01420 | -1.56421 |
| z | 31.48424 | -30.75784 | 0.72640 |
| μ [Debye] | 6.83443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.437958 | Eh |
| CPCM Dielectric | -0.01657076 | Eh |
| Nuclear Repulsion | 5663.65392548 | Eh |
| MP2 Energy | -2113.81080695 | Eh |
| Dispersion correction | -0.078917204 | Eh |
Report data
This HTML file
