GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-14-ts-t1-t2/3m-cyjohnphos-14-ts-t1-t2-orcasp 3m-cyjohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4288 |
| 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 | O2 | 1.990995 |
| Pd1 | O4 | 2.098718 |
| Pd1 | C9 | 2.170961 |
| Pd1 | P28 | 2.304359 |
| O2 | H3 | 0.978188 |
| O4 | B7 | 1.482879 |
| O4 | H6 | 0.982966 |
| O5 | H27 | 0.971034 |
| O5 | B7 | 1.422663 |
| B7 | O8 | 1.419109 |
| O8 | H26 | 0.970809 |
| C9 | C11 | 1.438763 |
| C9 | C10 | 1.402413 |
| C10 | H21 | 1.101367 |
| C10 | C14 | 1.424588 |
| C11 | H19 | 1.101134 |
| C11 | C12 | 1.385242 |
| C12 | C13 | 1.429033 |
| C12 | H20 | 1.102122 |
| C13 | C18 | 1.424224 |
| C13 | C14 | 1.443958 |
| C14 | C15 | 1.426845 |
| C15 | H24 | 1.101765 |
| C15 | C16 | 1.386878 |
| C16 | H25 | 1.100592 |
| C16 | C17 | 1.421729 |
| C17 | H22 | 1.100718 |
| C17 | C18 | 1.388453 |
| C18 | H23 | 1.101440 |
| P28 | C29 | 1.856205 |
| P28 | C67 | 1.883573 |
| P28 | C50 | 1.871239 |
| C29 | C30 | 1.421589 |
| C29 | C48 | 1.413807 |
| C30 | C31 | 1.488566 |
| C30 | C42 | 1.415734 |
| C31 | C32 | 1.414088 |
| C31 | C40 | 1.412669 |
| C32 | H39 | 1.100974 |
| C32 | C33 | 1.404942 |
| C33 | C35 | 1.404831 |
| C33 | H34 | 1.100077 |
| C35 | H36 | 1.100551 |
| C35 | C37 | 1.402909 |
| C37 | H38 | 1.100050 |
| C37 | C40 | 1.403865 |
| C40 | H41 | 1.097679 |
| C42 | H43 | 1.100496 |
| C42 | C44 | 1.398405 |
| C44 | H45 | 1.100486 |
| C44 | C46 | 1.403053 |
| C46 | H47 | 1.100382 |
| C46 | C48 | 1.399339 |
| C48 | H49 | 1.101121 |
| C50 | C51 | 1.539495 |
| C50 | H63 | 1.115285 |
| C50 | C64 | 1.542074 |
| C51 | H61 | 1.108892 |
| C51 | C52 | 1.535771 |
| C51 | H62 | 1.110975 |
| C52 | C55 | 1.532558 |
| C52 | H54 | 1.114456 |
| C52 | H53 | 1.110378 |
| C55 | C58 | 1.532670 |
| C55 | H56 | 1.110479 |
| C55 | H57 | 1.112387 |
| C58 | H59 | 1.114119 |
| C58 | H60 | 1.110350 |
| C58 | C64 | 1.534147 |
| C64 | H66 | 1.110826 |
| C64 | H65 | 1.111169 |
| C67 | H80 | 1.115776 |
| C67 | C68 | 1.543007 |
| C67 | C81 | 1.545090 |
| C68 | H78 | 1.108180 |
| C68 | C69 | 1.535351 |
| C68 | H79 | 1.110859 |
| C69 | H70 | 1.110425 |
| C69 | H71 | 1.114389 |
| C69 | C72 | 1.532653 |
| C72 | H74 | 1.112328 |
| C72 | H73 | 1.110489 |
| C72 | C75 | 1.532118 |
| C75 | H76 | 1.114364 |
| C75 | C81 | 1.534058 |
| C75 | H77 | 1.110263 |
| C81 | H82 | 1.112007 |
| C81 | H83 | 1.106948 |
Solvation input
| CPCM Dielectric | -0.01619419Eh |
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 | -2110.39746735 | Eh |
| Nuclear Repulsion | 5759.96725734 | Eh |
| Electronic Energy | -7870.36472469 | Eh |
| One Electron Energy | -14410.48552343 | Eh |
| Two Electron Energy | 6540.12079874 | Eh |
| Potential Energy | -4134.10843917 | Eh |
| Kinetic Energy | 2023.71097182 | Eh |
| Virial Ratio | 2.04283541 | |
| MP2 Energy | -2113.77732836 | Eh |
| Dispersion correction | -0.080468850 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.00164 | -38.00177 | 0.99987 |
| y | -15.30057 | 15.84613 | 0.54556 |
| z | -24.77732 | 24.59786 | -0.17946 |
| μ [Debye] | 2.93088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.39746735 | Eh |
| CPCM Dielectric | -0.01619419 | Eh |
| Nuclear Repulsion | 5759.96725734 | Eh |
| MP2 Energy | -2113.77732836 | Eh |
| Dispersion correction | -0.080468850 | Eh |
Report data
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