GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-78-hc3 2j-ptbu3-78-hc3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1586 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H44BO3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C19 | 2.032137 |
| Pd1 | C2 | 1.977308 |
| Pd1 | P43 | 2.485636 |
| C2 | C3 | 1.392454 |
| C2 | C4 | 1.430893 |
| C3 | C7 | 1.426961 |
| C3 | H14 | 1.102579 |
| C4 | H12 | 1.100676 |
| C4 | C5 | 1.387625 |
| C5 | C6 | 1.425913 |
| C5 | H13 | 1.102128 |
| C6 | C7 | 1.443361 |
| C6 | C11 | 1.425060 |
| C7 | C8 | 1.427024 |
| C8 | H17 | 1.101860 |
| C8 | C9 | 1.387344 |
| C9 | C10 | 1.421665 |
| C9 | H18 | 1.100983 |
| C10 | H15 | 1.100634 |
| C10 | C11 | 1.387692 |
| C11 | H16 | 1.101763 |
| C19 | C34 | 1.433626 |
| C19 | C20 | 1.395964 |
| C20 | C22 | 1.430715 |
| C20 | H21 | 1.102636 |
| C22 | C23 | 1.425490 |
| C22 | C31 | 1.441727 |
| C23 | C25 | 1.387702 |
| C23 | H24 | 1.101545 |
| C25 | C27 | 1.421169 |
| C25 | H26 | 1.100864 |
| C27 | H28 | 1.100719 |
| C27 | C29 | 1.387872 |
| C29 | C31 | 1.424914 |
| C29 | H30 | 1.101691 |
| C31 | C32 | 1.426661 |
| C32 | C34 | 1.386759 |
| C32 | H33 | 1.102450 |
| C34 | H35 | 1.101617 |
| O36 | H42 | 0.990906 |
| O36 | B37 | 1.354303 |
| B37 | O40 | 1.374836 |
| B37 | O38 | 1.403863 |
| O38 | H39 | 0.974523 |
| O40 | H41 | 0.973883 |
| P43 | C44 | 1.938959 |
| P43 | C57 | 1.949174 |
| P43 | C70 | 1.958398 |
| C44 | C49 | 1.541476 |
| C44 | C53 | 1.538322 |
| C44 | C45 | 1.544747 |
| C45 | H48 | 1.110942 |
| C45 | H46 | 1.110784 |
| C45 | H47 | 1.104012 |
| C49 | H51 | 1.110725 |
| C49 | H52 | 1.106916 |
| C49 | H50 | 1.105598 |
| C53 | H54 | 1.105188 |
| C53 | H55 | 1.111528 |
| C53 | H56 | 1.105026 |
| C57 | C62 | 1.543609 |
| C57 | C66 | 1.542578 |
| C57 | C58 | 1.540366 |
| C58 | H59 | 1.111252 |
| C58 | H60 | 1.102712 |
| C58 | H61 | 1.106700 |
| C62 | H63 | 1.101183 |
| C62 | H64 | 1.110961 |
| C62 | H65 | 1.100814 |
| C66 | H68 | 1.110381 |
| C66 | H69 | 1.108775 |
| C66 | H67 | 1.105211 |
| C70 | C71 | 1.542998 |
| C70 | C75 | 1.539099 |
| C70 | C79 | 1.546595 |
| C71 | H74 | 1.101417 |
| C71 | H73 | 1.104992 |
| C71 | H72 | 1.110920 |
| C75 | H77 | 1.104633 |
| C75 | H76 | 1.106193 |
| C75 | H78 | 1.111633 |
| C79 | H82 | 1.109118 |
| C79 | H81 | 1.103976 |
| C79 | H80 | 1.111336 |
Solvation input
| CPCM Dielectric | -0.01856011Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| O | 2.2940 |
| B | 1.9200 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.50550358 | Eh |
| Nuclear Repulsion | 5085.46900043 | Eh |
| Electronic Energy | -7045.97450401 | Eh |
| One Electron Energy | -12857.59142238 | Eh |
| Two Electron Energy | 5811.61691838 | Eh |
| Potential Energy | -3834.87320121 | Eh |
| Kinetic Energy | 1874.36769763 | Eh |
| Virial Ratio | 2.04595566 | |
| MP2 Energy | -1963.67590546 | Eh |
| Dispersion correction | -0.077227835 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.89844 | -34.90740 | 2.99104 |
| y | -37.90183 | 39.36886 | 1.46703 |
| z | 30.29765 | -30.45897 | -0.16132 |
| μ [Debye] | 8.47777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.50550358 | Eh |
| CPCM Dielectric | -0.01856011 | Eh |
| Nuclear Repulsion | 5085.46900043 | Eh |
| MP2 Energy | -1963.67590546 | Eh |
| Dispersion correction | -0.077227835 | Eh |
Report data
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