GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-13-t1/3c-pipr3-13-t1-orcasp 3c-pipr3-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5006 |
| 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 | 2.094195 |
| Pd1 | C10 | 2.359315 |
| Pd1 | C9 | 2.306193 |
| Pd1 | O2 | 1.982956 |
| Pd1 | P28 | 2.278855 |
| O2 | H3 | 0.978942 |
| O4 | H6 | 0.977556 |
| O4 | B7 | 1.610075 |
| O5 | H26 | 0.971053 |
| O5 | B7 | 1.432209 |
| B7 | C9 | 1.644721 |
| B7 | O8 | 1.448733 |
| O8 | H27 | 0.972782 |
| C9 | C11 | 1.441599 |
| C9 | C10 | 1.418906 |
| C10 | C14 | 1.441575 |
| C10 | H21 | 1.104465 |
| C11 | C12 | 1.378734 |
| C11 | H19 | 1.100879 |
| C12 | H20 | 1.102110 |
| C12 | C13 | 1.435974 |
| C13 | C18 | 1.423401 |
| C13 | C14 | 1.439353 |
| C14 | C15 | 1.420507 |
| C15 | H24 | 1.101296 |
| C15 | C16 | 1.390525 |
| C16 | C17 | 1.417888 |
| C16 | H25 | 1.100527 |
| C17 | H22 | 1.100524 |
| C17 | C18 | 1.389912 |
| C18 | H23 | 1.101334 |
| P28 | C49 | 1.864492 |
| P28 | C29 | 1.873504 |
| P28 | C39 | 1.874295 |
| C29 | C34 | 1.533904 |
| C29 | C30 | 1.535542 |
| C29 | H38 | 1.112862 |
| C30 | H32 | 1.107187 |
| C30 | H31 | 1.109463 |
| C30 | H33 | 1.108859 |
| C34 | H35 | 1.109990 |
| C34 | H37 | 1.112252 |
| C34 | H36 | 1.108688 |
| C39 | C44 | 1.533192 |
| C39 | C40 | 1.534901 |
| C39 | H48 | 1.112463 |
| C40 | H42 | 1.106478 |
| C40 | H43 | 1.107662 |
| C40 | H41 | 1.109847 |
| C44 | H46 | 1.110013 |
| C44 | H47 | 1.108289 |
| C44 | H45 | 1.108174 |
| C49 | C54 | 1.533573 |
| C49 | C50 | 1.531830 |
| C49 | H58 | 1.113626 |
| C50 | H51 | 1.110227 |
| C50 | H53 | 1.107371 |
| C50 | H52 | 1.108038 |
| C54 | H55 | 1.109431 |
| C54 | H57 | 1.109438 |
| C54 | H56 | 1.107425 |
Solvation input
| CPCM Dielectric | -0.01469959Eh |
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 | -1534.57445828 | Eh |
| Nuclear Repulsion | 3080.99845998 | Eh |
| Electronic Energy | -4615.57291826 | Eh |
| One Electron Energy | -8286.91872143 | Eh |
| Two Electron Energy | 3671.34580317 | Eh |
| Potential Energy | -2984.97618535 | Eh |
| Kinetic Energy | 1450.40172707 | Eh |
| Virial Ratio | 2.05803408 | |
| MP2 Energy | -1536.89689736 | Eh |
| Dispersion correction | -0.051051577 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.41821 | -25.93823 | 1.47998 |
| y | 26.64955 | -25.31336 | 1.33618 |
| z | -15.63482 | 15.99848 | 0.36366 |
| μ [Debye] | 5.15175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.57445828 | Eh |
| CPCM Dielectric | -0.01469959 | Eh |
| Nuclear Repulsion | 3080.99845998 | Eh |
| MP2 Energy | -1536.89689736 | Eh |
| Dispersion correction | -0.051051577 | Eh |
Report data
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