GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-12-ts-rxt-t1 3l-tbumephos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/968 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.983814 |
| Pd1 | O4 | 2.101271 |
| Pd1 | P28 | 2.260009 |
| O2 | H3 | 0.980475 |
| O4 | H6 | 0.975915 |
| O4 | B7 | 1.593389 |
| O5 | B7 | 1.430310 |
| O5 | H26 | 0.974466 |
| B7 | O8 | 1.461848 |
| B7 | C9 | 1.636602 |
| O8 | H27 | 0.972477 |
| C9 | C11 | 1.434257 |
| C9 | C10 | 1.399695 |
| C10 | H21 | 1.103039 |
| C10 | C14 | 1.429341 |
| C11 | H19 | 1.102811 |
| C11 | C12 | 1.384878 |
| C12 | H20 | 1.102358 |
| C12 | C13 | 1.429125 |
| C13 | C14 | 1.441870 |
| C13 | C18 | 1.423631 |
| C14 | C15 | 1.425629 |
| C15 | C16 | 1.389813 |
| C15 | H24 | 1.101749 |
| C16 | H25 | 1.100656 |
| C16 | C17 | 1.419860 |
| C17 | H22 | 1.100657 |
| C17 | C18 | 1.389448 |
| C18 | H23 | 1.101671 |
| P28 | C29 | 1.940424 |
| P28 | C42 | 1.924771 |
| P28 | C55 | 1.852781 |
| C29 | C30 | 1.540636 |
| C29 | C38 | 1.538662 |
| C29 | C34 | 1.541408 |
| C30 | H33 | 1.106538 |
| C30 | H32 | 1.110621 |
| C30 | H31 | 1.107754 |
| C34 | H35 | 1.103797 |
| C34 | H37 | 1.106445 |
| C34 | H36 | 1.110256 |
| C38 | H41 | 1.106412 |
| C38 | H40 | 1.106159 |
| C38 | H39 | 1.110557 |
| C42 | C43 | 1.541563 |
| C42 | C51 | 1.541466 |
| C42 | C47 | 1.539441 |
| C43 | H44 | 1.105313 |
| C43 | H46 | 1.110805 |
| C43 | H45 | 1.108306 |
| C47 | H50 | 1.106218 |
| C47 | H48 | 1.110951 |
| C47 | H49 | 1.103551 |
| C51 | H52 | 1.107301 |
| C51 | H53 | 1.110004 |
| C51 | H54 | 1.108423 |
| C55 | C64 | 1.423389 |
| C55 | C56 | 1.416847 |
| C56 | C57 | 1.398400 |
| C56 | H63 | 1.096499 |
| C57 | C59 | 1.402039 |
| C57 | H58 | 1.100315 |
| C59 | H60 | 1.100574 |
| C59 | C61 | 1.397579 |
| C61 | H62 | 1.100562 |
| C61 | C64 | 1.416112 |
| C64 | C65 | 1.496314 |
| C65 | C77 | 1.409681 |
| C65 | C66 | 1.420552 |
| C66 | C67 | 1.506585 |
| C66 | C71 | 1.407839 |
| C67 | H68 | 1.109433 |
| C67 | H69 | 1.107703 |
| C67 | H70 | 1.106782 |
| C71 | C73 | 1.400793 |
| C71 | H72 | 1.101603 |
| C73 | H76 | 1.100434 |
| C73 | C74 | 1.400326 |
| C74 | H75 | 1.098753 |
| C74 | C77 | 1.400236 |
| C77 | H78 | 1.097986 |
Solvation input
| CPCM Dielectric | -0.01861007Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1995.19491432 | Eh |
| Nuclear Repulsion | 5325.58805742 | Eh |
| Electronic Energy | -7320.78297174 | Eh |
| One Electron Energy | -13388.03219633 | Eh |
| Two Electron Energy | 6067.24922459 | Eh |
| Potential Energy | -3904.27915494 | Eh |
| Kinetic Energy | 1909.08424062 | Eh |
| Virial Ratio | 2.04510575 | |
| MP2 Energy | -1998.3702504 | Eh |
| Dispersion correction | -0.079946756 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.66984 | 43.37449 | -2.29535 |
| y | -28.03799 | 26.35370 | -1.68429 |
| z | -50.44909 | 48.74014 | -1.70895 |
| μ [Debye] | 8.44013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.19491432 | Eh |
| CPCM Dielectric | -0.01861007 | Eh |
| Nuclear Repulsion | 5325.58805742 | Eh |
| MP2 Energy | -1998.3702504 | Eh |
| Dispersion correction | -0.079946756 | Eh |
Report data
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