GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-03-c1/3g-ptbu2cy-03-c1-orcasp 3g-ptbu2cy-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4714 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.118772 |
| Pd1 | C9 | 2.330554 |
| Pd1 | P28 | 2.284229 |
| Pd1 | O2 | 2.011683 |
| O2 | H3 | 0.978957 |
| O4 | B7 | 1.567613 |
| O4 | H6 | 0.980011 |
| O5 | B7 | 1.451460 |
| O5 | H27 | 0.973764 |
| B7 | O8 | 1.437764 |
| B7 | C9 | 1.661406 |
| O8 | H26 | 0.971524 |
| C9 | C11 | 1.442489 |
| C9 | C10 | 1.416903 |
| C10 | C14 | 1.440226 |
| C10 | H21 | 1.103751 |
| C11 | C12 | 1.377896 |
| C11 | H19 | 1.101089 |
| C12 | C13 | 1.436606 |
| C12 | H20 | 1.102424 |
| C13 | C14 | 1.438577 |
| C13 | C18 | 1.422132 |
| C14 | C15 | 1.421473 |
| C15 | C16 | 1.391361 |
| C15 | H24 | 1.101472 |
| C16 | H25 | 1.100410 |
| C16 | C17 | 1.417257 |
| C17 | H22 | 1.100465 |
| C17 | C18 | 1.391919 |
| C18 | H23 | 1.101426 |
| P28 | C29 | 1.928396 |
| P28 | C55 | 1.888459 |
| P28 | C42 | 1.923672 |
| C29 | C30 | 1.544615 |
| C29 | C38 | 1.539294 |
| C29 | C34 | 1.541406 |
| C30 | H33 | 1.111036 |
| C30 | H32 | 1.106418 |
| C30 | H31 | 1.104731 |
| C34 | H37 | 1.110848 |
| C34 | H35 | 1.105626 |
| C34 | H36 | 1.105869 |
| C38 | H41 | 1.105767 |
| C38 | H40 | 1.110889 |
| C38 | H39 | 1.106522 |
| C42 | C51 | 1.539998 |
| C42 | C47 | 1.539918 |
| C42 | C43 | 1.543334 |
| C43 | H46 | 1.109981 |
| C43 | H44 | 1.104909 |
| C43 | H45 | 1.110802 |
| C47 | H48 | 1.110251 |
| C47 | H50 | 1.105943 |
| C47 | H49 | 1.104988 |
| C51 | H52 | 1.105675 |
| C51 | H53 | 1.104719 |
| C51 | H54 | 1.110885 |
| C55 | C68 | 1.544561 |
| C55 | C56 | 1.544185 |
| C55 | H71 | 1.114776 |
| C56 | H58 | 1.109648 |
| C56 | H57 | 1.108993 |
| C56 | C59 | 1.533246 |
| C59 | H67 | 1.107086 |
| C59 | C61 | 1.530172 |
| C59 | H60 | 1.109728 |
| C61 | H63 | 1.110138 |
| C61 | C64 | 1.530582 |
| C61 | H62 | 1.113900 |
| C64 | C68 | 1.536229 |
| C64 | H65 | 1.110340 |
| C64 | H66 | 1.113303 |
| C68 | H69 | 1.108440 |
| C68 | H70 | 1.105620 |
Solvation input
| CPCM Dielectric | -0.01434723Eh |
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 | -1729.24782519 | Eh |
| Nuclear Repulsion | 4142.76980120 | Eh |
| Electronic Energy | -5872.01762638 | Eh |
| One Electron Energy | -10667.37248642 | Eh |
| Two Electron Energy | 4795.35486003 | Eh |
| Potential Energy | -3373.50159928 | Eh |
| Kinetic Energy | 1644.25377409 | Eh |
| Virial Ratio | 2.05169157 | |
| MP2 Energy | -1731.97184459 | Eh |
| Dispersion correction | -0.066670064 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.15123 | 42.71956 | -1.43166 |
| y | 72.08850 | -69.66945 | 2.41905 |
| z | -108.32269 | 106.10693 | -2.21576 |
| μ [Debye] | 9.09774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.24782519 | Eh |
| CPCM Dielectric | -0.01434723 | Eh |
| Nuclear Repulsion | 4142.7698012 | Eh |
| MP2 Energy | -1731.97184459 | Eh |
| Dispersion correction | -0.066670064 | Eh |
Report data
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