GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-02-ts-rxt-c1/3c-pipr3-02-ts-rxt-c1-orcasp 3c-pipr3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5028 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.140740 |
| Pd1 | O7 | 2.014087 |
| Pd1 | P28 | 2.227230 |
| O2 | H4 | 0.976769 |
| O2 | B5 | 1.575959 |
| O3 | B5 | 1.431451 |
| O3 | H27 | 0.971596 |
| B5 | C9 | 1.641010 |
| B5 | O6 | 1.479840 |
| O6 | H26 | 0.975793 |
| O7 | H8 | 0.979679 |
| C9 | C11 | 1.436028 |
| C9 | C10 | 1.403233 |
| C10 | H21 | 1.102524 |
| C10 | C14 | 1.425495 |
| C11 | C12 | 1.385100 |
| C11 | H19 | 1.100628 |
| C12 | H20 | 1.102433 |
| C12 | C13 | 1.428168 |
| C13 | C18 | 1.424759 |
| C13 | C14 | 1.443370 |
| C14 | C15 | 1.426215 |
| C15 | H24 | 1.101635 |
| C15 | C16 | 1.387368 |
| C16 | H25 | 1.100663 |
| C16 | C17 | 1.421624 |
| C17 | C18 | 1.388370 |
| C17 | H22 | 1.100758 |
| C18 | H23 | 1.101681 |
| P28 | C29 | 1.865592 |
| P28 | C49 | 1.874189 |
| P28 | C39 | 1.871560 |
| C29 | H38 | 1.111862 |
| C29 | C30 | 1.532407 |
| C29 | C34 | 1.534346 |
| C30 | H33 | 1.108239 |
| C30 | H31 | 1.108594 |
| C30 | H32 | 1.110014 |
| C34 | H35 | 1.109543 |
| C34 | H36 | 1.108007 |
| C34 | H37 | 1.107377 |
| C39 | C40 | 1.533685 |
| C39 | C44 | 1.533174 |
| C39 | H48 | 1.112633 |
| C40 | H41 | 1.107779 |
| C40 | H42 | 1.107721 |
| C40 | H43 | 1.109421 |
| C44 | H45 | 1.107610 |
| C44 | H46 | 1.109148 |
| C44 | H47 | 1.107634 |
| C49 | C54 | 1.533710 |
| C49 | C50 | 1.534362 |
| C49 | H58 | 1.113305 |
| C50 | H52 | 1.108806 |
| C50 | H53 | 1.109886 |
| C50 | H51 | 1.108635 |
| C54 | H55 | 1.107508 |
| C54 | H57 | 1.110083 |
| C54 | H56 | 1.107400 |
Solvation input
| CPCM Dielectric | -0.01408412Eh |
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 | -1534.55317761 | Eh |
| Nuclear Repulsion | 3110.45794100 | Eh |
| Electronic Energy | -4645.01111861 | Eh |
| One Electron Energy | -8345.68165315 | Eh |
| Two Electron Energy | 3700.67053454 | Eh |
| Potential Energy | -2985.05204354 | Eh |
| Kinetic Energy | 1450.49886593 | Eh |
| Virial Ratio | 2.05794855 | |
| MP2 Energy | -1536.87340586 | Eh |
| Dispersion correction | -0.052754193 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.78604 | 49.85825 | 0.07222 |
| y | 66.52172 | -63.99935 | 2.52237 |
| z | -71.28426 | 70.45534 | -0.82892 |
| μ [Debye] | 6.75119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.55317761 | Eh |
| CPCM Dielectric | -0.01408412 | Eh |
| Nuclear Repulsion | 3110.457941 | Eh |
| MP2 Energy | -1536.87340586 | Eh |
| Dispersion correction | -0.052754193 | Eh |
Report data
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