GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome11-c4/3m-cyjohnphos-6ome11-c4-orcasp 3m_cyjohnphos_6ome11_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5432 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C8 | 2.275096 |
| Pd1 | C7 | 2.278497 |
| Pd1 | O4 | 2.038869 |
| Pd1 | O2 | 1.979301 |
| Pd1 | P23 | 2.329500 |
| O2 | H3 | 0.988809 |
| O4 | H5 | 0.978521 |
| H6 | C7 | 1.100178 |
| C7 | C8 | 1.420020 |
| C7 | C9 | 1.436332 |
| C8 | C12 | 1.443660 |
| C8 | H19 | 1.100357 |
| C9 | H17 | 1.100272 |
| C9 | C10 | 1.375919 |
| C10 | H18 | 1.100075 |
| C10 | C11 | 1.437552 |
| C11 | C16 | 1.422222 |
| C11 | C12 | 1.435061 |
| C12 | C13 | 1.420162 |
| C13 | H21 | 1.100876 |
| C13 | C14 | 1.386513 |
| C14 | H22 | 1.099386 |
| C14 | C15 | 1.423122 |
| C15 | C16 | 1.398140 |
| C15 | O79 | 1.360935 |
| C16 | H20 | 1.098278 |
| P23 | C24 | 1.855695 |
| P23 | C45 | 1.880388 |
| P23 | C62 | 1.876248 |
| C24 | C25 | 1.428120 |
| C24 | C43 | 1.410439 |
| C25 | C37 | 1.412020 |
| C25 | C26 | 1.493533 |
| C26 | C27 | 1.409283 |
| C26 | C35 | 1.413639 |
| C27 | H34 | 1.098008 |
| C27 | C28 | 1.401796 |
| C28 | C30 | 1.402110 |
| C28 | H29 | 1.099966 |
| C30 | H31 | 1.100541 |
| C30 | C32 | 1.405048 |
| C32 | H33 | 1.100760 |
| C32 | C35 | 1.401804 |
| C35 | H36 | 1.100935 |
| C37 | C39 | 1.401165 |
| C37 | H38 | 1.100647 |
| C39 | H42 | 1.100491 |
| C39 | C40 | 1.400298 |
| C40 | C43 | 1.401626 |
| C40 | H41 | 1.101038 |
| C43 | H44 | 1.096777 |
| C45 | C46 | 1.539563 |
| C45 | C59 | 1.542106 |
| C45 | H58 | 1.111309 |
| C46 | H56 | 1.106857 |
| C46 | H57 | 1.110702 |
| C46 | C47 | 1.536411 |
| C47 | H49 | 1.112674 |
| C47 | C50 | 1.533704 |
| C47 | H48 | 1.110929 |
| C50 | H51 | 1.110682 |
| C50 | C53 | 1.533289 |
| C50 | H52 | 1.114063 |
| C53 | H54 | 1.112367 |
| C53 | C59 | 1.535188 |
| C53 | H55 | 1.110539 |
| C59 | H61 | 1.105902 |
| C59 | H60 | 1.112026 |
| C62 | H75 | 1.113585 |
| C62 | C76 | 1.540618 |
| C62 | C63 | 1.545229 |
| C63 | H74 | 1.108538 |
| C63 | C64 | 1.535284 |
| C63 | H73 | 1.110001 |
| C64 | H66 | 1.110483 |
| C64 | H65 | 1.110350 |
| C64 | C67 | 1.533088 |
| C67 | H69 | 1.113517 |
| C67 | H68 | 1.110312 |
| C67 | C70 | 1.533098 |
| C70 | C76 | 1.535452 |
| C70 | H72 | 1.110400 |
| C70 | H71 | 1.114373 |
| C76 | H78 | 1.108234 |
| C76 | H77 | 1.110098 |
| O79 | C80 | 1.414972 |
| C80 | H81 | 1.113924 |
| C80 | H82 | 1.105525 |
| C80 | H83 | 1.113087 |
Solvation input
| CPCM Dielectric | -0.01861338Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2048.97746772 | Eh |
| Nuclear Repulsion | 5732.89594921 | Eh |
| Electronic Energy | -7781.87341692 | Eh |
| One Electron Energy | -14269.44122345 | Eh |
| Two Electron Energy | 6487.56780652 | Eh |
| Potential Energy | -4011.36352540 | Eh |
| Kinetic Energy | 1962.38605769 | Eh |
| Virial Ratio | 2.04412557 | |
| MP2 Energy | -2052.30364078 | Eh |
| Dispersion correction | -0.083379203 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.95745 | -7.74596 | -0.78851 |
| y | -149.41353 | 147.30759 | -2.10595 |
| z | 75.97004 | -72.72240 | 3.24763 |
| μ [Debye] | 10.04055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.97746772 | Eh |
| CPCM Dielectric | -0.01861338 | Eh |
| Nuclear Repulsion | 5732.89594921 | Eh |
| MP2 Energy | -2052.30364078 | Eh |
| Dispersion correction | -0.083379203 | Eh |
Report data
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