GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-03-c1/3h-ptbu3-03-c1-orcasp 3h-ptbu3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4660 |
| 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 | O7 | 2.005200 |
| Pd1 | P28 | 2.291744 |
| Pd1 | O2 | 2.113371 |
| O2 | B5 | 1.579108 |
| O2 | H4 | 0.978999 |
| O3 | B5 | 1.438210 |
| O3 | H27 | 0.971508 |
| B5 | C9 | 1.655871 |
| B5 | O6 | 1.447034 |
| O6 | H26 | 0.973787 |
| O7 | H8 | 0.981101 |
| C9 | C10 | 1.408383 |
| C9 | C11 | 1.438418 |
| C10 | C14 | 1.432684 |
| C10 | H21 | 1.103092 |
| C11 | H19 | 1.101119 |
| C11 | C12 | 1.380511 |
| C12 | H20 | 1.102221 |
| C12 | C13 | 1.432311 |
| C13 | C14 | 1.440897 |
| C13 | C18 | 1.422421 |
| C14 | C15 | 1.423425 |
| C15 | H24 | 1.101464 |
| C15 | C16 | 1.389341 |
| C16 | H25 | 1.100537 |
| C16 | C17 | 1.419407 |
| C17 | H22 | 1.100711 |
| C17 | C18 | 1.390148 |
| C18 | H23 | 1.101463 |
| P28 | C42 | 1.935321 |
| P28 | C29 | 1.940289 |
| P28 | C55 | 1.931873 |
| C29 | C34 | 1.541058 |
| C29 | C30 | 1.541693 |
| C29 | C38 | 1.540753 |
| C30 | H31 | 1.110038 |
| C30 | H32 | 1.104485 |
| C30 | H33 | 1.108118 |
| C34 | H37 | 1.101474 |
| C34 | H36 | 1.103607 |
| C34 | H35 | 1.111047 |
| C38 | H40 | 1.104205 |
| C38 | H41 | 1.106156 |
| C38 | H39 | 1.110967 |
| C42 | C43 | 1.548290 |
| C42 | C51 | 1.538355 |
| C42 | C47 | 1.537806 |
| C43 | H45 | 1.102846 |
| C43 | H46 | 1.109093 |
| C43 | H44 | 1.107968 |
| C47 | H49 | 1.109385 |
| C47 | H50 | 1.105416 |
| C47 | H48 | 1.103067 |
| C51 | H54 | 1.111141 |
| C51 | H52 | 1.105764 |
| C51 | H53 | 1.105628 |
| C55 | C64 | 1.538347 |
| C55 | C56 | 1.541746 |
| C55 | C60 | 1.544389 |
| C56 | H59 | 1.110672 |
| C56 | H58 | 1.106016 |
| C56 | H57 | 1.109448 |
| C60 | H63 | 1.103351 |
| C60 | H61 | 1.110903 |
| C60 | H62 | 1.108031 |
| C64 | H66 | 1.106153 |
| C64 | H67 | 1.110965 |
| C64 | H65 | 1.105475 |
Solvation input
| CPCM Dielectric | -0.01444384Eh |
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 | -1652.04991088 | Eh |
| Nuclear Repulsion | 3742.94142328 | Eh |
| Electronic Energy | -5394.99133415 | Eh |
| One Electron Energy | -9765.52381326 | Eh |
| Two Electron Energy | 4370.53247910 | Eh |
| Potential Energy | -3219.47145731 | Eh |
| Kinetic Energy | 1567.42154643 | Eh |
| Virial Ratio | 2.05399209 | |
| MP2 Energy | -1654.62494632 | Eh |
| Dispersion correction | -0.062991710 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.14945 | 17.46325 | 0.31380 |
| y | 100.05178 | -96.81534 | 3.23643 |
| z | -47.59573 | 47.06795 | -0.52778 |
| μ [Debye] | 8.37310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.04991088 | Eh |
| CPCM Dielectric | -0.01444384 | Eh |
| Nuclear Repulsion | 3742.94142328 | Eh |
| MP2 Energy | -1654.62494632 | Eh |
| Dispersion correction | -0.062991710 | Eh |
Report data
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