GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-02-ts-rxt-c1/3m-cyjohnphos-02-ts-rxt-c1-orcasp 3m-cyjohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4312 |
| 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 | O7 | 2.031616 |
| Pd1 | P28 | 2.230603 |
| Pd1 | O2 | 2.120737 |
| O2 | B5 | 1.592786 |
| O2 | H4 | 0.977948 |
| O3 | H27 | 0.971892 |
| O3 | B5 | 1.434242 |
| B5 | C9 | 1.653457 |
| B5 | O6 | 1.451166 |
| O6 | H26 | 0.974013 |
| O7 | H8 | 0.979736 |
| C9 | C10 | 1.407950 |
| C9 | C11 | 1.436787 |
| C10 | C14 | 1.428595 |
| C10 | H21 | 1.102930 |
| C11 | H19 | 1.100332 |
| C11 | C12 | 1.383228 |
| C12 | C13 | 1.430139 |
| C12 | H20 | 1.102347 |
| C13 | C18 | 1.424153 |
| C13 | C14 | 1.441801 |
| C14 | C15 | 1.424653 |
| C15 | H24 | 1.101610 |
| C15 | C16 | 1.388259 |
| C16 | C17 | 1.420872 |
| C16 | H25 | 1.100617 |
| C17 | C18 | 1.389271 |
| C17 | H22 | 1.100679 |
| C18 | H23 | 1.101611 |
| P28 | C50 | 1.865313 |
| P28 | C29 | 1.851797 |
| P28 | C67 | 1.870402 |
| C29 | C30 | 1.424886 |
| C29 | C48 | 1.415532 |
| C30 | C42 | 1.415359 |
| C30 | C31 | 1.496196 |
| C31 | C40 | 1.411283 |
| C31 | C32 | 1.411139 |
| C32 | C33 | 1.403583 |
| C32 | H39 | 1.098991 |
| C33 | C35 | 1.403887 |
| C33 | H34 | 1.101908 |
| C35 | H36 | 1.101174 |
| C35 | C37 | 1.404446 |
| C37 | H38 | 1.100597 |
| C37 | C40 | 1.402066 |
| C40 | H41 | 1.100765 |
| C42 | C44 | 1.398872 |
| C42 | H43 | 1.100361 |
| C44 | C46 | 1.400644 |
| C44 | H45 | 1.100486 |
| C46 | H47 | 1.100269 |
| C46 | C48 | 1.399916 |
| C48 | H49 | 1.098303 |
| C50 | C64 | 1.539645 |
| C50 | H63 | 1.113585 |
| C50 | C51 | 1.539426 |
| C51 | H62 | 1.110523 |
| C51 | C52 | 1.533277 |
| C51 | H61 | 1.109453 |
| C52 | H53 | 1.109564 |
| C52 | H54 | 1.113765 |
| C52 | C55 | 1.532517 |
| C55 | H56 | 1.110314 |
| C55 | H57 | 1.113384 |
| C55 | C58 | 1.533484 |
| C58 | C64 | 1.534109 |
| C58 | H59 | 1.114371 |
| C58 | H60 | 1.110147 |
| C64 | H65 | 1.109850 |
| C64 | H66 | 1.108749 |
| C67 | C68 | 1.537107 |
| C67 | H80 | 1.112725 |
| C67 | C81 | 1.540764 |
| C68 | C69 | 1.537069 |
| C68 | H78 | 1.109526 |
| C68 | H79 | 1.112515 |
| C69 | H70 | 1.110370 |
| C69 | H71 | 1.113289 |
| C69 | C72 | 1.533077 |
| C72 | H73 | 1.110275 |
| C72 | C75 | 1.532800 |
| C72 | H74 | 1.113589 |
| C75 | H77 | 1.110064 |
| C75 | H76 | 1.111435 |
| C75 | C81 | 1.534292 |
| C81 | H82 | 1.112224 |
| C81 | H83 | 1.110508 |
Solvation input
| CPCM Dielectric | -0.01727896Eh |
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 | -2110.39114536 | Eh |
| Nuclear Repulsion | 5909.77452299 | Eh |
| Electronic Energy | -8020.16566835 | Eh |
| One Electron Energy | -14709.21775827 | Eh |
| Two Electron Energy | 6689.05208992 | Eh |
| Potential Energy | -4134.20257777 | Eh |
| Kinetic Energy | 2023.81143240 | Eh |
| Virial Ratio | 2.04278052 | |
| MP2 Energy | -2113.77343381 | Eh |
| Dispersion correction | -0.083895473 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.96476 | 22.97009 | 0.00533 |
| y | -78.71074 | 76.08310 | -2.62764 |
| z | 91.43303 | -90.14283 | 1.29020 |
| μ [Debye] | 7.44063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.39114536 | Eh |
| CPCM Dielectric | -0.01727896 | Eh |
| Nuclear Repulsion | 5909.77452299 | Eh |
| MP2 Energy | -2113.77343381 | Eh |
| Dispersion correction | -0.083895473 | Eh |
Report data
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