GENERAL INFO
| Title: | /3b-phjohnphos/3b-phjohnphos-10-ts-c3-c4 3b-phjohnphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1454 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.120224 |
| Pd1 | O2 | 2.031775 |
| Pd1 | P24 | 2.242333 |
| Pd1 | C7 | 2.187802 |
| Pd1 | H6 | 1.914479 |
| O2 | H3 | 0.979459 |
| O4 | H5 | 0.979457 |
| H6 | C7 | 1.315932 |
| C7 | C9 | 1.435132 |
| C7 | C8 | 1.399610 |
| C8 | C12 | 1.422619 |
| C8 | H19 | 1.099454 |
| C9 | H17 | 1.102181 |
| C9 | C10 | 1.384391 |
| C10 | C11 | 1.428651 |
| C10 | H18 | 1.101948 |
| C11 | C12 | 1.443322 |
| C11 | C16 | 1.423944 |
| C12 | C13 | 1.425889 |
| C13 | C14 | 1.386645 |
| C13 | H22 | 1.100914 |
| C14 | C15 | 1.421510 |
| C14 | H23 | 1.100554 |
| C15 | H20 | 1.100908 |
| C15 | C16 | 1.388706 |
| C16 | H21 | 1.101512 |
| P24 | C46 | 1.842530 |
| P24 | C25 | 1.850662 |
| P24 | C57 | 1.838554 |
| C25 | C26 | 1.423463 |
| C25 | C44 | 1.410278 |
| C26 | C38 | 1.412686 |
| C26 | C27 | 1.494266 |
| C27 | C36 | 1.411470 |
| C27 | C28 | 1.413663 |
| C28 | C29 | 1.404805 |
| C28 | H35 | 1.101777 |
| C29 | C31 | 1.403855 |
| C29 | H30 | 1.100052 |
| C31 | C33 | 1.405057 |
| C31 | H32 | 1.100586 |
| C33 | H34 | 1.100958 |
| C33 | C36 | 1.403998 |
| C36 | H37 | 1.100977 |
| C38 | C40 | 1.400640 |
| C38 | H39 | 1.100565 |
| C40 | C42 | 1.400953 |
| C40 | H41 | 1.100602 |
| C42 | C44 | 1.401046 |
| C42 | H43 | 1.100353 |
| C44 | H45 | 1.099065 |
| C46 | C47 | 1.411833 |
| C46 | C55 | 1.410589 |
| C47 | H48 | 1.107364 |
| C47 | C49 | 1.402604 |
| C49 | H50 | 1.100966 |
| C49 | C51 | 1.404825 |
| C51 | H52 | 1.100956 |
| C51 | C53 | 1.403954 |
| C53 | H54 | 1.100806 |
| C53 | C55 | 1.403528 |
| C55 | H56 | 1.099931 |
| C57 | C66 | 1.408112 |
| C57 | C58 | 1.411090 |
| C58 | C60 | 1.400488 |
| C58 | H59 | 1.099875 |
| C60 | C62 | 1.404008 |
| C60 | H61 | 1.099869 |
| C62 | C64 | 1.402501 |
| C62 | H63 | 1.100118 |
| C64 | H65 | 1.100602 |
| C64 | C66 | 1.403597 |
| C66 | H67 | 1.098786 |
Solvation input
| CPCM Dielectric | -0.01819531Eh |
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 | -1927.60765895 | Eh |
| Nuclear Repulsion | 4840.41842558 | Eh |
| Electronic Energy | -6768.02608453 | Eh |
| One Electron Energy | -12322.78983372 | Eh |
| Two Electron Energy | 5554.76374919 | Eh |
| Potential Energy | -3769.07902085 | Eh |
| Kinetic Energy | 1841.47136190 | Eh |
| Virial Ratio | 2.04677580 | |
| MP2 Energy | -1930.64530625 | Eh |
| Dispersion correction | -0.073518661 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.15215 | -66.09744 | 2.05471 |
| y | 60.69939 | -59.18533 | 1.51407 |
| z | 107.09345 | -105.77015 | 1.32329 |
| μ [Debye] | 7.30755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.60765895 | Eh |
| CPCM Dielectric | -0.01819531 | Eh |
| Nuclear Repulsion | 4840.41842558 | Eh |
| MP2 Energy | -1930.64530625 | Eh |
| Dispersion correction | -0.073518661 | Eh |
Report data
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