GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-04-ts-c1-c2/3h-ptbu3-04-ts-c1-c2-orcasp 3h-ptbu3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4658 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.310716 |
| Pd1 | O2 | 2.022879 |
| Pd1 | O4 | 2.107940 |
| Pd1 | C9 | 2.258323 |
| O2 | H3 | 0.977513 |
| O4 | H6 | 0.982026 |
| O4 | B7 | 1.512782 |
| O5 | B7 | 1.426898 |
| O5 | H26 | 0.972975 |
| B7 | O8 | 1.422509 |
| B7 | C9 | 1.818608 |
| O8 | H27 | 0.971501 |
| C9 | C11 | 1.442367 |
| C9 | C10 | 1.401888 |
| C10 | H21 | 1.102297 |
| C10 | C14 | 1.420819 |
| C11 | H19 | 1.102799 |
| C11 | C12 | 1.384460 |
| C12 | H20 | 1.101953 |
| C12 | C13 | 1.429321 |
| C13 | C14 | 1.444450 |
| C13 | C18 | 1.423577 |
| C14 | C15 | 1.426598 |
| C15 | C16 | 1.386965 |
| C15 | H24 | 1.101309 |
| C16 | H25 | 1.100532 |
| C16 | C17 | 1.421840 |
| C17 | C18 | 1.388774 |
| C17 | H22 | 1.100747 |
| C18 | H23 | 1.101334 |
| P28 | C55 | 1.949102 |
| P28 | C29 | 1.939364 |
| P28 | C42 | 1.947843 |
| C29 | C34 | 1.540542 |
| C29 | C38 | 1.541058 |
| C29 | C30 | 1.541406 |
| C30 | H33 | 1.108040 |
| C30 | H31 | 1.102115 |
| C30 | H32 | 1.110988 |
| C34 | H37 | 1.105110 |
| C34 | H35 | 1.104090 |
| C34 | H36 | 1.111149 |
| C38 | H40 | 1.110521 |
| C38 | H39 | 1.104591 |
| C38 | H41 | 1.108237 |
| C42 | C43 | 1.543709 |
| C42 | C47 | 1.541965 |
| C42 | C51 | 1.540420 |
| C43 | H45 | 1.108838 |
| C43 | H44 | 1.102992 |
| C43 | H46 | 1.101368 |
| C47 | H48 | 1.110165 |
| C47 | H50 | 1.105139 |
| C47 | H49 | 1.104962 |
| C51 | H53 | 1.103148 |
| C51 | H52 | 1.106223 |
| C51 | H54 | 1.111239 |
| C55 | C64 | 1.539216 |
| C55 | C56 | 1.542492 |
| C55 | C60 | 1.545382 |
| C56 | H59 | 1.106082 |
| C56 | H57 | 1.110860 |
| C56 | H58 | 1.108023 |
| C60 | H63 | 1.111050 |
| C60 | H61 | 1.107135 |
| C60 | H62 | 1.104076 |
| C64 | H67 | 1.110785 |
| C64 | H65 | 1.106423 |
| C64 | H66 | 1.105275 |
Solvation input
| CPCM Dielectric | -0.01454270Eh |
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 | -1652.04035509 | Eh |
| Nuclear Repulsion | 3719.44506003 | Eh |
| Electronic Energy | -5371.48541512 | Eh |
| One Electron Energy | -9718.80989972 | Eh |
| Two Electron Energy | 4347.32448460 | Eh |
| Potential Energy | -3219.41141216 | Eh |
| Kinetic Energy | 1567.37105706 | Eh |
| Virial Ratio | 2.05401994 | |
| MP2 Energy | -1654.6183631 | Eh |
| Dispersion correction | -0.061921817 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.80631 | -23.03018 | -0.22388 |
| y | -118.33541 | 115.28914 | -3.04627 |
| z | -3.32576 | 2.13809 | -1.18768 |
| μ [Debye] | 8.33015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.04035509 | Eh |
| CPCM Dielectric | -0.0145427 | Eh |
| Nuclear Repulsion | 3719.44506003 | Eh |
| MP2 Energy | -1654.6183631 | Eh |
| Dispersion correction | -0.061921817 | Eh |
Report data
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