GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-19-t3/9b-cptjohnphos-19-t3-orcasp 9b-cptjohnphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3134 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.017522 |
| Pd1 | O2 | 1.993496 |
| Pd1 | O4 | 2.198888 |
| Pd1 | P24 | 2.382087 |
| O2 | H3 | 0.976898 |
| O4 | H6 | 0.987302 |
| O4 | H5 | 0.985185 |
| C7 | C9 | 1.432335 |
| C7 | C8 | 1.397532 |
| C8 | C12 | 1.429937 |
| C8 | H19 | 1.104495 |
| C9 | C10 | 1.387768 |
| C9 | H17 | 1.101928 |
| C10 | H18 | 1.102527 |
| C10 | C11 | 1.426620 |
| C11 | C12 | 1.442400 |
| C11 | C16 | 1.425381 |
| C12 | C13 | 1.425912 |
| C13 | C14 | 1.387668 |
| C13 | H22 | 1.102198 |
| C14 | H23 | 1.100940 |
| C14 | C15 | 1.421427 |
| C15 | H20 | 1.100647 |
| C15 | C16 | 1.387815 |
| C16 | H21 | 1.101669 |
| P24 | C25 | 1.856645 |
| P24 | C46 | 1.861927 |
| P24 | C60 | 1.861556 |
| C25 | C34 | 1.426374 |
| C25 | C26 | 1.413253 |
| C26 | H33 | 1.099364 |
| C26 | C27 | 1.400391 |
| C27 | C29 | 1.402118 |
| C27 | H28 | 1.100487 |
| C29 | H30 | 1.100503 |
| C29 | C31 | 1.398676 |
| C31 | H32 | 1.100525 |
| C31 | C34 | 1.415793 |
| C34 | C35 | 1.490401 |
| C35 | C44 | 1.413690 |
| C35 | C36 | 1.418088 |
| C36 | C38 | 1.406084 |
| C36 | H37 | 1.101065 |
| C38 | H39 | 1.100648 |
| C38 | C40 | 1.405517 |
| C40 | C42 | 1.402915 |
| C40 | H41 | 1.100322 |
| C42 | C44 | 1.404100 |
| C42 | H43 | 1.099654 |
| C44 | H45 | 1.096052 |
| C46 | H47 | 1.108388 |
| C46 | C57 | 1.556081 |
| C46 | C48 | 1.563638 |
| C48 | H49 | 1.110042 |
| C48 | C50 | 1.538563 |
| C48 | H56 | 1.110112 |
| C50 | C52 | 1.533897 |
| C50 | H51 | 1.108704 |
| C50 | H55 | 1.112855 |
| C52 | H53 | 1.112487 |
| C52 | C57 | 1.538344 |
| C52 | H54 | 1.108951 |
| C57 | H58 | 1.107929 |
| C57 | H59 | 1.111008 |
| C60 | C62 | 1.537584 |
| C60 | C71 | 1.548831 |
| C60 | H61 | 1.113116 |
| C62 | H63 | 1.108079 |
| C62 | H70 | 1.112293 |
| C62 | C64 | 1.536009 |
| C64 | C66 | 1.544241 |
| C64 | H69 | 1.108779 |
| C64 | H65 | 1.110416 |
| C66 | H67 | 1.107843 |
| C66 | H68 | 1.109174 |
| C66 | C71 | 1.557480 |
| C71 | H72 | 1.107346 |
| C71 | H73 | 1.110093 |
Solvation input
| CPCM Dielectric | -0.01567439Eh |
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 | -1856.39937441 | Eh |
| Nuclear Repulsion | 4554.39707220 | Eh |
| Electronic Energy | -6410.79644661 | Eh |
| One Electron Energy | -11655.24594212 | Eh |
| Two Electron Energy | 5244.44949551 | Eh |
| Potential Energy | -3626.96516803 | Eh |
| Kinetic Energy | 1770.56579362 | Eh |
| Virial Ratio | 2.04847805 | |
| MP2 Energy | -1859.36016174 | Eh |
| Dispersion correction | -0.070082693 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.77076 | -45.97314 | 1.79762 |
| y | 19.81658 | -18.03058 | 1.78600 |
| z | 4.58046 | -3.77864 | 0.80181 |
| μ [Debye] | 6.75570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1856.39937441 | Eh |
| CPCM Dielectric | -0.01567439 | Eh |
| Nuclear Repulsion | 4554.3970722 | Eh |
| MP2 Energy | -1859.36016174 | Eh |
| Dispersion correction | -0.070082693 | Eh |
Report data
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