GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-10-ts-c3-c4/3t-tbujohnphos-10-ts-c3-c4-orcasp 3t-tbujohnphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3840 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H6 | 1.929932 |
| Pd1 | O4 | 2.113032 |
| Pd1 | C7 | 2.239776 |
| Pd1 | O2 | 2.032029 |
| Pd1 | P24 | 2.288105 |
| O2 | H3 | 0.981051 |
| O4 | H5 | 0.979765 |
| H6 | C7 | 1.286174 |
| C7 | C9 | 1.433700 |
| C7 | C8 | 1.399843 |
| C8 | C12 | 1.423806 |
| C8 | H19 | 1.102775 |
| C9 | C10 | 1.384941 |
| C9 | H17 | 1.101483 |
| C10 | H18 | 1.101848 |
| C10 | C11 | 1.428111 |
| C11 | C16 | 1.424871 |
| C11 | C12 | 1.444974 |
| C12 | C13 | 1.426560 |
| C13 | H22 | 1.101356 |
| C13 | C14 | 1.386494 |
| C14 | H23 | 1.100483 |
| C14 | C15 | 1.421913 |
| C15 | C16 | 1.387874 |
| C15 | H20 | 1.100715 |
| C16 | H21 | 1.101295 |
| P24 | C46 | 1.944340 |
| P24 | C25 | 1.857572 |
| P24 | C59 | 1.930074 |
| C25 | C44 | 1.413565 |
| C25 | C26 | 1.427737 |
| C26 | C38 | 1.415150 |
| C26 | C27 | 1.501505 |
| C27 | C36 | 1.412770 |
| C27 | C28 | 1.411297 |
| C28 | C29 | 1.403862 |
| C28 | H35 | 1.100484 |
| C29 | C31 | 1.404109 |
| C29 | H30 | 1.100743 |
| C31 | H32 | 1.100826 |
| C31 | C33 | 1.403868 |
| C33 | C36 | 1.405290 |
| C33 | H34 | 1.102233 |
| C36 | H37 | 1.101820 |
| C38 | H39 | 1.100481 |
| C38 | C40 | 1.399154 |
| C40 | C42 | 1.400072 |
| C40 | H41 | 1.100531 |
| C42 | C44 | 1.399813 |
| C42 | H43 | 1.100325 |
| C44 | H45 | 1.096710 |
| C46 | C51 | 1.538781 |
| C46 | C47 | 1.540861 |
| C46 | C55 | 1.546243 |
| C47 | H50 | 1.110353 |
| C47 | H49 | 1.111127 |
| C47 | H48 | 1.106253 |
| C51 | H53 | 1.110757 |
| C51 | H52 | 1.106688 |
| C51 | H54 | 1.106229 |
| C55 | H57 | 1.110960 |
| C55 | H58 | 1.108676 |
| C55 | H56 | 1.107423 |
| C59 | C64 | 1.536410 |
| C59 | C68 | 1.535756 |
| C59 | C60 | 1.539196 |
| C60 | H61 | 1.106845 |
| C60 | H63 | 1.102925 |
| C60 | H62 | 1.110995 |
| C64 | H66 | 1.110721 |
| C64 | H67 | 1.103781 |
| C64 | H65 | 1.105555 |
| C68 | H70 | 1.110442 |
| C68 | H69 | 1.104335 |
| C68 | H71 | 1.106832 |
Solvation input
| CPCM Dielectric | -0.01633853Eh |
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 | -1780.33494526 | Eh |
| Nuclear Repulsion | 4375.79199502 | Eh |
| Electronic Energy | -6156.12694027 | Eh |
| One Electron Energy | -11195.88694406 | Eh |
| Two Electron Energy | 5039.76000379 | Eh |
| Potential Energy | -3475.15304462 | Eh |
| Kinetic Energy | 1694.81809936 | Eh |
| Virial Ratio | 2.05045783 | |
| MP2 Energy | -1783.18238817 | Eh |
| Dispersion correction | -0.070717359 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.36835 | 5.67701 | -0.69134 |
| y | -78.44601 | 76.56959 | -1.87642 |
| z | 87.62339 | -85.55141 | 2.07199 |
| μ [Debye] | 7.31933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.33494526 | Eh |
| CPCM Dielectric | -0.01633853 | Eh |
| Nuclear Repulsion | 4375.79199502 | Eh |
| MP2 Energy | -1783.18238817 | Eh |
| Dispersion correction | -0.070717359 | Eh |
Report data
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