GENERAL INFO
| Title: | /2i-ptbu2cy/2i-ptbu2cy-12-ts-rxt-t1 2i-ptbu2cy-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1696 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.983993 |
| Pd1 | O4 | 2.115804 |
| Pd1 | P28 | 2.245834 |
| O2 | H3 | 0.980666 |
| O4 | H6 | 0.979404 |
| O4 | B7 | 1.597040 |
| O5 | H26 | 0.973527 |
| O5 | B7 | 1.424199 |
| B7 | C9 | 1.631996 |
| B7 | O8 | 1.483494 |
| O8 | H27 | 0.973746 |
| C9 | C11 | 1.433411 |
| C9 | C10 | 1.400529 |
| C10 | H21 | 1.102828 |
| C10 | C14 | 1.429649 |
| C11 | H19 | 1.101161 |
| C11 | C12 | 1.384786 |
| C12 | C13 | 1.429080 |
| C12 | H20 | 1.102255 |
| C13 | C18 | 1.424171 |
| C13 | C14 | 1.441995 |
| C14 | C15 | 1.425794 |
| C15 | C16 | 1.389957 |
| C15 | H24 | 1.101746 |
| C16 | H25 | 1.100648 |
| C16 | C17 | 1.419953 |
| C17 | H22 | 1.100685 |
| C17 | C18 | 1.389540 |
| C18 | H23 | 1.101677 |
| P28 | C42 | 1.914639 |
| P28 | C29 | 1.917863 |
| P28 | C55 | 1.872375 |
| C29 | C30 | 1.543072 |
| C29 | C38 | 1.538890 |
| C29 | C34 | 1.542937 |
| C30 | H33 | 1.110280 |
| C30 | H32 | 1.108519 |
| C30 | H31 | 1.107001 |
| C34 | H35 | 1.109263 |
| C34 | H36 | 1.106023 |
| C34 | H37 | 1.110673 |
| C38 | H39 | 1.106599 |
| C38 | H40 | 1.110932 |
| C38 | H41 | 1.106503 |
| C42 | C47 | 1.542315 |
| C42 | C43 | 1.539160 |
| C42 | C51 | 1.539277 |
| C43 | H46 | 1.106167 |
| C43 | H44 | 1.110598 |
| C43 | H45 | 1.105603 |
| C47 | H50 | 1.111030 |
| C47 | H49 | 1.104819 |
| C47 | H48 | 1.104390 |
| C51 | H52 | 1.110928 |
| C51 | H54 | 1.106278 |
| C51 | H53 | 1.105745 |
| C55 | H71 | 1.114109 |
| C55 | C56 | 1.539041 |
| C55 | C68 | 1.541989 |
| C56 | H58 | 1.109558 |
| C56 | C59 | 1.538363 |
| C56 | H57 | 1.107378 |
| C59 | C61 | 1.533909 |
| C59 | H60 | 1.110420 |
| C59 | H67 | 1.113020 |
| C61 | H62 | 1.113839 |
| C61 | H63 | 1.110228 |
| C61 | C64 | 1.533078 |
| C64 | C68 | 1.534385 |
| C64 | H65 | 1.109488 |
| C64 | H66 | 1.112832 |
| C68 | H70 | 1.109608 |
| C68 | H69 | 1.112057 |
Solvation input
| CPCM Dielectric | -0.01574936Eh |
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 | -1729.25452828 | Eh |
| Nuclear Repulsion | 4117.70876089 | Eh |
| Electronic Energy | -5846.96328917 | Eh |
| One Electron Energy | -10617.83293682 | Eh |
| Two Electron Energy | 4770.86964765 | Eh |
| Potential Energy | -3373.54059108 | Eh |
| Kinetic Energy | 1644.28606279 | Eh |
| Virial Ratio | 2.05167499 | |
| MP2 Energy | -1731.97239655 | Eh |
| Dispersion correction | -0.066514883 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.62371 | 30.07069 | -2.55302 |
| y | -94.77706 | 93.36342 | -1.41364 |
| z | 55.11288 | -54.11138 | 1.00150 |
| μ [Debye] | 7.84230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.25452828 | Eh |
| CPCM Dielectric | -0.01574936 | Eh |
| Nuclear Repulsion | 4117.70876089 | Eh |
| MP2 Energy | -1731.97239655 | Eh |
| Dispersion correction | -0.066514883 | Eh |
Report data
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