GENERAL INFO
| Title: | /3b-potol3/3b-potol3-02-ts-rxt-c1/3b-potol3-02-ts-rxt-c1-orcasp 3b-potol3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5082 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.129241 |
| Pd1 | O7 | 1.995949 |
| Pd1 | P28 | 2.235673 |
| O2 | B5 | 1.571537 |
| O2 | H4 | 0.976693 |
| O3 | B5 | 1.431955 |
| O3 | H27 | 0.971370 |
| B5 | O6 | 1.476847 |
| B5 | C9 | 1.641634 |
| O6 | H26 | 0.975536 |
| O7 | H8 | 0.979706 |
| C9 | C11 | 1.434616 |
| C9 | C10 | 1.403920 |
| C10 | C14 | 1.422650 |
| C10 | H21 | 1.102667 |
| C11 | H19 | 1.099893 |
| C11 | C12 | 1.384773 |
| C12 | C13 | 1.425952 |
| C12 | H20 | 1.101118 |
| C13 | C18 | 1.425491 |
| C13 | C14 | 1.444288 |
| C14 | C15 | 1.427355 |
| C15 | H24 | 1.101619 |
| C15 | C16 | 1.386867 |
| C16 | C17 | 1.422841 |
| C16 | H25 | 1.100784 |
| C17 | H22 | 1.100863 |
| C17 | C18 | 1.387739 |
| C18 | H23 | 1.101590 |
| P28 | C43 | 1.839393 |
| P28 | C29 | 1.845798 |
| P28 | C57 | 1.848549 |
| C29 | C41 | 1.412293 |
| C29 | C30 | 1.424927 |
| C30 | C35 | 1.411310 |
| C30 | C31 | 1.508667 |
| C31 | H32 | 1.106703 |
| C31 | H33 | 1.106973 |
| C31 | H34 | 1.109246 |
| C35 | C37 | 1.401523 |
| C35 | H36 | 1.101541 |
| C37 | C39 | 1.401535 |
| C37 | H38 | 1.100797 |
| C39 | C41 | 1.400663 |
| C39 | H40 | 1.100215 |
| C41 | H42 | 1.102918 |
| C43 | C44 | 1.410006 |
| C43 | C52 | 1.424981 |
| C44 | H45 | 1.099275 |
| C44 | C46 | 1.400410 |
| C46 | C48 | 1.401608 |
| C46 | H47 | 1.100053 |
| C48 | C49 | 1.401690 |
| C48 | H51 | 1.100651 |
| C49 | H50 | 1.101292 |
| C49 | C52 | 1.410209 |
| C52 | C53 | 1.504691 |
| C53 | H55 | 1.112113 |
| C53 | H54 | 1.108977 |
| C53 | H56 | 1.106685 |
| C57 | C58 | 1.412352 |
| C57 | C66 | 1.427118 |
| C58 | C60 | 1.400773 |
| C58 | H59 | 1.099212 |
| C60 | C62 | 1.401585 |
| C60 | H61 | 1.100124 |
| C62 | H65 | 1.100583 |
| C62 | C63 | 1.401030 |
| C63 | H64 | 1.101149 |
| C63 | C66 | 1.410614 |
| C66 | C67 | 1.501822 |
| C67 | H68 | 1.107313 |
| C67 | H70 | 1.105540 |
| C67 | H69 | 1.111677 |
Solvation input
| CPCM Dielectric | -0.01932361Eh |
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 | -1990.47659207 | Eh |
| Nuclear Repulsion | 5033.74141745 | Eh |
| Electronic Energy | -7024.21800952 | Eh |
| One Electron Energy | -12798.49467848 | Eh |
| Two Electron Energy | 5774.27666896 | Eh |
| Potential Energy | -3894.92217955 | Eh |
| Kinetic Energy | 1904.44558748 | Eh |
| Virial Ratio | 2.04517378 | |
| MP2 Energy | -1993.5826104 | Eh |
| Dispersion correction | -0.074918578 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.08272 | -6.09517 | 1.98755 |
| y | 113.91657 | -111.13316 | 2.78341 |
| z | -58.69446 | 57.60729 | -1.08717 |
| μ [Debye] | 9.12207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.47659207 | Eh |
| CPCM Dielectric | -0.01932361 | Eh |
| Nuclear Repulsion | 5033.74141745 | Eh |
| MP2 Energy | -1993.5826104 | Eh |
| Dispersion correction | -0.074918578 | Eh |
Report data
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