GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4 9a-cbujohnphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/668 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.240807 |
| Pd1 | O2 | 2.030971 |
| Pd1 | H6 | 1.924834 |
| Pd1 | O4 | 2.126129 |
| Pd1 | C7 | 2.181239 |
| O2 | H3 | 0.979768 |
| O4 | H5 | 0.978980 |
| H6 | C7 | 1.318779 |
| C7 | C9 | 1.434889 |
| C7 | C8 | 1.400065 |
| C8 | H19 | 1.101577 |
| C8 | C12 | 1.424350 |
| C9 | H17 | 1.101451 |
| C9 | C10 | 1.385011 |
| C10 | C11 | 1.430046 |
| C10 | H18 | 1.101812 |
| C11 | C16 | 1.424756 |
| C11 | C12 | 1.444033 |
| C12 | C13 | 1.426937 |
| C13 | C14 | 1.386985 |
| C13 | H22 | 1.101258 |
| C14 | H23 | 1.100494 |
| C14 | C15 | 1.421755 |
| C15 | C16 | 1.388570 |
| C15 | H20 | 1.100706 |
| C16 | H21 | 1.101347 |
| P24 | C25 | 1.844341 |
| P24 | C57 | 1.853309 |
| P24 | C46 | 1.861312 |
| C25 | C44 | 1.411177 |
| C25 | C26 | 1.425238 |
| C26 | C38 | 1.412097 |
| C26 | C27 | 1.495870 |
| C27 | C36 | 1.413961 |
| C27 | C28 | 1.410870 |
| C28 | C29 | 1.404117 |
| C28 | H35 | 1.100370 |
| C29 | C31 | 1.404663 |
| C29 | H30 | 1.100971 |
| C31 | C33 | 1.404174 |
| C31 | H32 | 1.100744 |
| C33 | H34 | 1.101443 |
| C33 | C36 | 1.404691 |
| C36 | H37 | 1.102746 |
| C38 | H39 | 1.100637 |
| C38 | C40 | 1.400801 |
| C40 | C42 | 1.400620 |
| C40 | H41 | 1.100521 |
| C42 | C44 | 1.401674 |
| C42 | H43 | 1.100381 |
| C44 | H45 | 1.098456 |
| C46 | C53 | 1.554647 |
| C46 | H56 | 1.109113 |
| C46 | C47 | 1.550827 |
| C47 | H52 | 1.104960 |
| C47 | C49 | 1.548619 |
| C47 | H48 | 1.107891 |
| C49 | H50 | 1.108311 |
| C49 | H51 | 1.108816 |
| C49 | C53 | 1.549505 |
| C53 | H55 | 1.108095 |
| C53 | H54 | 1.110268 |
| C57 | C58 | 1.557909 |
| C57 | H67 | 1.108453 |
| C57 | C64 | 1.559470 |
| C58 | H63 | 1.108358 |
| C58 | H59 | 1.108511 |
| C58 | C60 | 1.552487 |
| C60 | H62 | 1.107801 |
| C60 | H61 | 1.109185 |
| C60 | C64 | 1.549886 |
| C64 | H65 | 1.108505 |
| C64 | H66 | 1.108376 |
Solvation input
| CPCM Dielectric | -0.01607794Eh |
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 | -1777.94225501 | Eh |
| Nuclear Repulsion | 4320.19130891 | Eh |
| Electronic Energy | -6098.13356392 | Eh |
| One Electron Energy | -11082.14669713 | Eh |
| Two Electron Energy | 4984.01313322 | Eh |
| Potential Energy | -3470.42834539 | Eh |
| Kinetic Energy | 1692.48609038 | Eh |
| Virial Ratio | 2.05049150 | |
| MP2 Energy | -1780.75363556 | Eh |
| Dispersion correction | -0.067798039 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.22212 | 30.19264 | -1.02948 |
| y | -73.22712 | 71.98960 | -1.23751 |
| z | 111.00337 | -108.41865 | 2.58473 |
| μ [Debye] | 7.73980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1777.94225501 | Eh |
| CPCM Dielectric | -0.01607794 | Eh |
| Nuclear Repulsion | 4320.19130891 | Eh |
| MP2 Energy | -1780.75363556 | Eh |
| Dispersion correction | -0.067798039 | Eh |
Report data
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