GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-14-ts-t1-t2/3c-pipr3-14-ts-t1-t2-orcasp 3c-pipr3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5004 |
| 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 | O4 | 2.097295 |
| Pd1 | C9 | 2.172616 |
| Pd1 | O2 | 1.994465 |
| Pd1 | P28 | 2.282978 |
| O2 | H3 | 0.977993 |
| O4 | H6 | 0.977590 |
| O4 | B7 | 1.514103 |
| O5 | H27 | 0.973528 |
| O5 | B7 | 1.413152 |
| B7 | C9 | 1.921954 |
| B7 | O8 | 1.412166 |
| O8 | H26 | 0.972435 |
| C9 | C11 | 1.440090 |
| C9 | C10 | 1.400748 |
| C10 | H21 | 1.102067 |
| C10 | C14 | 1.424251 |
| C11 | C12 | 1.383807 |
| C11 | H19 | 1.102219 |
| C12 | H20 | 1.101936 |
| C12 | C13 | 1.428938 |
| C13 | C18 | 1.423963 |
| C13 | C14 | 1.444270 |
| C14 | C15 | 1.426885 |
| C15 | C16 | 1.387013 |
| C15 | H24 | 1.101372 |
| C16 | C17 | 1.421434 |
| C16 | H25 | 1.100577 |
| C17 | H22 | 1.100751 |
| C17 | C18 | 1.388620 |
| C18 | H23 | 1.101440 |
| P28 | C39 | 1.872851 |
| P28 | C49 | 1.887593 |
| P28 | C29 | 1.874734 |
| C29 | H38 | 1.113314 |
| C29 | C30 | 1.534275 |
| C29 | C34 | 1.534692 |
| C30 | H32 | 1.107030 |
| C30 | H31 | 1.109705 |
| C30 | H33 | 1.109095 |
| C34 | H36 | 1.108693 |
| C34 | H37 | 1.109966 |
| C34 | H35 | 1.106560 |
| C39 | C40 | 1.532416 |
| C39 | C44 | 1.534745 |
| C39 | H48 | 1.109595 |
| C40 | H43 | 1.109990 |
| C40 | H41 | 1.109185 |
| C40 | H42 | 1.108793 |
| C44 | H45 | 1.107849 |
| C44 | H46 | 1.109918 |
| C44 | H47 | 1.107928 |
| C49 | H58 | 1.113709 |
| C49 | C54 | 1.537402 |
| C49 | C50 | 1.534044 |
| C50 | H51 | 1.108242 |
| C50 | H53 | 1.109917 |
| C50 | H52 | 1.107054 |
| C54 | H57 | 1.110023 |
| C54 | H56 | 1.107051 |
| C54 | H55 | 1.108622 |
Solvation input
| CPCM Dielectric | -0.01534000Eh |
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 | -1534.55787473 | Eh |
| Nuclear Repulsion | 3008.92326648 | Eh |
| Electronic Energy | -4543.48114121 | Eh |
| One Electron Energy | -8142.32577627 | Eh |
| Two Electron Energy | 3598.84463506 | Eh |
| Potential Energy | -2984.91611212 | Eh |
| Kinetic Energy | 1450.35823738 | Eh |
| Virial Ratio | 2.05805437 | |
| MP2 Energy | -1536.87857306 | Eh |
| Dispersion correction | -0.049909576 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.81140 | -1.73411 | 2.07730 |
| y | -18.17785 | 18.00054 | -0.17730 |
| z | 25.34757 | -24.20977 | 1.13781 |
| μ [Debye] | 6.03708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.55787473 | Eh |
| CPCM Dielectric | -0.01534 | Eh |
| Nuclear Repulsion | 3008.92326648 | Eh |
| MP2 Energy | -1536.87857306 | Eh |
| Dispersion correction | -0.049909576 | Eh |
Report data
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