GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-25-ts-t5-t6/3c-pipr3-25-ts-t5-t6-orcasp 3c-pipr3-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4982 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.182265 |
| Pd1 | O27 | 1.991990 |
| Pd1 | P31 | 2.296521 |
| Pd1 | O2 | 2.128464 |
| O2 | B4 | 1.532371 |
| O2 | H3 | 0.976592 |
| B4 | O5 | 1.429290 |
| B4 | O7 | 1.551777 |
| B4 | O6 | 1.436496 |
| O5 | H30 | 0.971462 |
| O6 | H29 | 0.971626 |
| O7 | H9 | 0.978712 |
| O7 | H8 | 1.227472 |
| H8 | C10 | 1.442572 |
| C10 | C12 | 1.437383 |
| C10 | C11 | 1.399774 |
| C11 | C15 | 1.425796 |
| C11 | H22 | 1.103802 |
| C12 | H20 | 1.102011 |
| C12 | C13 | 1.385307 |
| C13 | H21 | 1.102101 |
| C13 | C14 | 1.428067 |
| C14 | C19 | 1.424489 |
| C14 | C15 | 1.443349 |
| C15 | C16 | 1.426234 |
| C16 | H25 | 1.101549 |
| C16 | C17 | 1.387108 |
| C17 | C18 | 1.421404 |
| C17 | H26 | 1.100639 |
| C18 | H23 | 1.100708 |
| C18 | C19 | 1.388103 |
| C19 | H24 | 1.101452 |
| O27 | H28 | 0.978256 |
| P31 | C32 | 1.877095 |
| P31 | C52 | 1.875299 |
| P31 | C42 | 1.865831 |
| C32 | C37 | 1.533416 |
| C32 | H41 | 1.112098 |
| C32 | C33 | 1.533468 |
| C33 | H35 | 1.107942 |
| C33 | H36 | 1.108315 |
| C33 | H34 | 1.110704 |
| C37 | H39 | 1.107849 |
| C37 | H38 | 1.107405 |
| C37 | H40 | 1.110385 |
| C42 | H51 | 1.111323 |
| C42 | C47 | 1.534689 |
| C42 | C43 | 1.531558 |
| C43 | H44 | 1.108485 |
| C43 | H46 | 1.108979 |
| C43 | H45 | 1.110288 |
| C47 | H49 | 1.109751 |
| C47 | H50 | 1.107225 |
| C47 | H48 | 1.107049 |
| C52 | C53 | 1.534383 |
| C52 | H61 | 1.111976 |
| C52 | C57 | 1.535628 |
| C53 | H55 | 1.107748 |
| C53 | H54 | 1.109472 |
| C53 | H56 | 1.109606 |
| C57 | H60 | 1.108739 |
| C57 | H58 | 1.109626 |
| C57 | H59 | 1.110352 |
Solvation input
| CPCM Dielectric | -0.01434387Eh |
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 | -1610.81571017 | Eh |
| Nuclear Repulsion | 3213.50359915 | Eh |
| Electronic Energy | -4824.31930932 | Eh |
| One Electron Energy | -8656.64312085 | Eh |
| Two Electron Energy | 3832.32381153 | Eh |
| Potential Energy | -3137.19888971 | Eh |
| Kinetic Energy | 1526.38317954 | Eh |
| Virial Ratio | 2.05531542 | |
| MP2 Energy | -1613.25840552 | Eh |
| Dispersion correction | -0.051036999 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.24555 | -7.95673 | 1.28882 |
| y | 7.09904 | -6.49230 | 0.60674 |
| z | -27.49422 | 26.48133 | -1.01289 |
| μ [Debye] | 4.44280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.81571017 | Eh |
| CPCM Dielectric | -0.01434387 | Eh |
| Nuclear Repulsion | 3213.50359915 | Eh |
| MP2 Energy | -1613.25840552 | Eh |
| Dispersion correction | -0.051036999 | Eh |
Report data
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