GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-13-t1/3h-ptbu3-13-t1-orcasp 3h-ptbu3-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4640 |
| 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 | C9 | 2.299912 |
| Pd1 | O4 | 2.108106 |
| Pd1 | C10 | 2.395864 |
| Pd1 | O2 | 1.976393 |
| Pd1 | P28 | 2.349015 |
| O2 | H3 | 0.979556 |
| O4 | H6 | 0.976676 |
| O4 | B7 | 1.572852 |
| O5 | B7 | 1.451365 |
| O5 | H26 | 0.971931 |
| B7 | C9 | 1.649790 |
| B7 | O8 | 1.440198 |
| O8 | H27 | 0.973411 |
| C9 | C11 | 1.442050 |
| C9 | C10 | 1.416884 |
| C10 | H21 | 1.103881 |
| C10 | C14 | 1.438208 |
| C11 | C12 | 1.379805 |
| C11 | H19 | 1.100381 |
| C12 | H20 | 1.102073 |
| C12 | C13 | 1.437294 |
| C13 | C18 | 1.422946 |
| C13 | C14 | 1.439554 |
| C14 | C15 | 1.420181 |
| C15 | C16 | 1.390086 |
| C15 | H24 | 1.101254 |
| C16 | H25 | 1.100492 |
| C16 | C17 | 1.418071 |
| C17 | C18 | 1.389876 |
| C17 | H22 | 1.100587 |
| C18 | H23 | 1.101296 |
| P28 | C29 | 1.939987 |
| P28 | C42 | 1.938234 |
| P28 | C55 | 1.943128 |
| C29 | C38 | 1.543294 |
| C29 | C30 | 1.540262 |
| C29 | C34 | 1.546833 |
| C30 | H32 | 1.106555 |
| C30 | H33 | 1.110981 |
| C30 | H31 | 1.104378 |
| C34 | H35 | 1.106991 |
| C34 | H36 | 1.111128 |
| C34 | H37 | 1.102293 |
| C38 | H41 | 1.105375 |
| C38 | H40 | 1.110671 |
| C38 | H39 | 1.107719 |
| C42 | C47 | 1.541147 |
| C42 | C51 | 1.540396 |
| C42 | C43 | 1.540606 |
| C43 | H45 | 1.108021 |
| C43 | H46 | 1.104687 |
| C43 | H44 | 1.110598 |
| C47 | H50 | 1.107551 |
| C47 | H48 | 1.110635 |
| C47 | H49 | 1.101860 |
| C51 | H52 | 1.111181 |
| C51 | H54 | 1.105280 |
| C51 | H53 | 1.104547 |
| C55 | C60 | 1.542156 |
| C55 | C56 | 1.547628 |
| C55 | C64 | 1.539912 |
| C56 | H59 | 1.111504 |
| C56 | H57 | 1.109370 |
| C56 | H58 | 1.103254 |
| C60 | H62 | 1.106048 |
| C60 | H63 | 1.110772 |
| C60 | H61 | 1.105864 |
| C64 | H66 | 1.106074 |
| C64 | H65 | 1.105417 |
| C64 | H67 | 1.110836 |
Solvation input
| CPCM Dielectric | -0.01419941Eh |
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 | -1652.06770567 | Eh |
| Nuclear Repulsion | 3709.81091303 | Eh |
| Electronic Energy | -5361.87861870 | Eh |
| One Electron Energy | -9700.17511194 | Eh |
| Two Electron Energy | 4338.29649324 | Eh |
| Potential Energy | -3219.44482950 | Eh |
| Kinetic Energy | 1567.37712383 | Eh |
| Virial Ratio | 2.05403331 | |
| MP2 Energy | -1654.64237957 | Eh |
| Dispersion correction | -0.060863844 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.11597 | -51.66553 | 1.45044 |
| y | -31.30057 | 30.67962 | -0.62095 |
| z | 2.44547 | -3.31868 | -0.87321 |
| μ [Debye] | 4.58359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.06770567 | Eh |
| CPCM Dielectric | -0.01419941 | Eh |
| Nuclear Repulsion | 3709.81091303 | Eh |
| MP2 Energy | -1654.64237957 | Eh |
| Dispersion correction | -0.060863844 | Eh |
Report data
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