GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-33-ts-rxt-ya 3d-cyjohnphos-33-ts-rxt-ya-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1326 |
| 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 | P28 | 2.215267 |
| Pd1 | O4 | 2.139727 |
| Pd1 | O2 | 2.020573 |
| O2 | H3 | 0.983302 |
| O4 | H6 | 0.978484 |
| O4 | B7 | 1.568889 |
| O5 | B7 | 1.444194 |
| O5 | H26 | 0.970536 |
| B7 | O8 | 1.493075 |
| B7 | C9 | 1.623574 |
| O8 | H27 | 0.975730 |
| C9 | C10 | 1.394744 |
| C9 | C11 | 1.433033 |
| C10 | H21 | 1.103053 |
| C10 | C14 | 1.426424 |
| C11 | H19 | 1.101751 |
| C11 | C12 | 1.388728 |
| C12 | C13 | 1.425215 |
| C12 | H20 | 1.102328 |
| C13 | C14 | 1.443859 |
| C13 | C18 | 1.426260 |
| C14 | C15 | 1.427590 |
| C15 | H24 | 1.101440 |
| C15 | C16 | 1.387101 |
| C16 | H25 | 1.100910 |
| C16 | C17 | 1.422334 |
| C17 | C18 | 1.387305 |
| C17 | H22 | 1.100818 |
| C18 | H23 | 1.101772 |
| P28 | C63 | 1.840315 |
| P28 | C46 | 1.853291 |
| P28 | C29 | 1.859856 |
| C29 | C43 | 1.540482 |
| C29 | C30 | 1.540934 |
| C29 | H42 | 1.115810 |
| C30 | H41 | 1.112902 |
| C30 | C31 | 1.534441 |
| C30 | H40 | 1.109635 |
| C31 | C34 | 1.531832 |
| C31 | H33 | 1.114378 |
| C31 | H32 | 1.110315 |
| C34 | C37 | 1.532919 |
| C34 | H35 | 1.110171 |
| C34 | H36 | 1.109238 |
| C37 | H38 | 1.114220 |
| C37 | H39 | 1.110007 |
| C37 | C43 | 1.535724 |
| C43 | H44 | 1.110264 |
| C43 | H45 | 1.109116 |
| C46 | H59 | 1.114250 |
| C46 | C60 | 1.536309 |
| C46 | C47 | 1.539113 |
| C47 | C48 | 1.535200 |
| C47 | H57 | 1.108999 |
| C47 | H58 | 1.114284 |
| C48 | C51 | 1.533526 |
| C48 | H50 | 1.112231 |
| C48 | H49 | 1.110131 |
| C51 | H53 | 1.113805 |
| C51 | H52 | 1.110079 |
| C51 | C54 | 1.533703 |
| C54 | H56 | 1.110253 |
| C54 | C60 | 1.537071 |
| C54 | H55 | 1.112642 |
| C60 | H62 | 1.109773 |
| C60 | H61 | 1.111922 |
| C63 | C64 | 1.411492 |
| C63 | C72 | 1.420724 |
| C64 | C65 | 1.400748 |
| C64 | H71 | 1.099258 |
| C65 | C67 | 1.402810 |
| C65 | H66 | 1.100254 |
| C67 | C69 | 1.400031 |
| C67 | H68 | 1.100433 |
| C69 | H70 | 1.100404 |
| C69 | C72 | 1.414100 |
| C72 | C73 | 1.492971 |
| C73 | C74 | 1.419472 |
| C73 | C80 | 1.427220 |
| C74 | H81 | 1.100588 |
| C74 | C75 | 1.397837 |
| C75 | H76 | 1.100112 |
| C75 | C77 | 1.411659 |
| C77 | C78 | 1.398138 |
| C77 | H82 | 1.100400 |
| C78 | H79 | 1.100132 |
| C78 | C80 | 1.417453 |
| C80 | H83 | 1.099496 |
Solvation input
| CPCM Dielectric | -0.02023381Eh |
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 | -2110.39893360 | Eh |
| Nuclear Repulsion | 5787.03618875 | Eh |
| Electronic Energy | -7897.43512235 | Eh |
| One Electron Energy | -14464.69922946 | Eh |
| Two Electron Energy | 6567.26410710 | Eh |
| Potential Energy | -4134.18838020 | Eh |
| Kinetic Energy | 2023.78944660 | Eh |
| Virial Ratio | 2.04279570 | |
| MP2 Energy | -2113.78071684 | Eh |
| Dispersion correction | -0.081568883 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.21287 | 34.90166 | 3.68879 |
| y | -72.52632 | 71.76089 | -0.76543 |
| z | 77.22699 | -75.73296 | 1.49402 |
| μ [Debye] | 10.30138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.3989336 | Eh |
| CPCM Dielectric | -0.02023381 | Eh |
| Nuclear Repulsion | 5787.03618875 | Eh |
| MP2 Energy | -2113.78071684 | Eh |
| Dispersion correction | -0.081568883 | Eh |
Report data
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