GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-79-ts-hc3-pd0boh3 2j-ptbu3-79-ts-hc3-pd0boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1584 |
| 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 | P43 | 2.393642 |
| Pd1 | C2 | 2.034892 |
| Pd1 | C19 | 2.047084 |
| C2 | C3 | 1.399082 |
| C2 | C4 | 1.433450 |
| C3 | H14 | 1.101761 |
| C3 | C7 | 1.423902 |
| C4 | H12 | 1.100710 |
| C4 | C5 | 1.385118 |
| C5 | H13 | 1.102016 |
| C5 | C6 | 1.426710 |
| C6 | C11 | 1.423803 |
| C6 | C7 | 1.444542 |
| C7 | C8 | 1.427939 |
| C8 | H17 | 1.101646 |
| C8 | C9 | 1.387062 |
| C9 | H18 | 1.100959 |
| C9 | C10 | 1.421782 |
| C10 | C11 | 1.388321 |
| C10 | H15 | 1.100569 |
| C11 | H16 | 1.101743 |
| C19 | C34 | 1.433222 |
| C19 | C20 | 1.395998 |
| C20 | C22 | 1.424198 |
| C20 | H21 | 1.102315 |
| C22 | C23 | 1.427654 |
| C22 | C31 | 1.444756 |
| C23 | H24 | 1.101435 |
| C23 | C25 | 1.386690 |
| C25 | H26 | 1.100824 |
| C25 | C27 | 1.422040 |
| C27 | H28 | 1.100546 |
| C27 | C29 | 1.387684 |
| C29 | H30 | 1.101533 |
| C29 | C31 | 1.424318 |
| C31 | C32 | 1.426227 |
| C32 | C34 | 1.389932 |
| C32 | H33 | 1.101993 |
| C34 | H35 | 1.101452 |
| O36 | H42 | 0.984383 |
| O36 | B37 | 1.362464 |
| B37 | O38 | 1.391515 |
| B37 | O40 | 1.377973 |
| O38 | H39 | 0.974325 |
| O40 | H41 | 0.973705 |
| P43 | C57 | 1.951091 |
| P43 | C70 | 1.945859 |
| P43 | C44 | 1.937307 |
| C44 | C53 | 1.537644 |
| C44 | C45 | 1.541154 |
| C44 | C49 | 1.544970 |
| C45 | H46 | 1.110866 |
| C45 | H47 | 1.108530 |
| C45 | H48 | 1.105634 |
| C49 | H52 | 1.103459 |
| C49 | H50 | 1.111306 |
| C49 | H51 | 1.111274 |
| C53 | H55 | 1.105742 |
| C53 | H56 | 1.105449 |
| C53 | H54 | 1.111618 |
| C57 | C58 | 1.540204 |
| C57 | C62 | 1.545699 |
| C57 | C66 | 1.537750 |
| C58 | H61 | 1.111009 |
| C58 | H59 | 1.105143 |
| C58 | H60 | 1.102700 |
| C62 | H64 | 1.111525 |
| C62 | H63 | 1.109932 |
| C62 | H65 | 1.103686 |
| C66 | H68 | 1.111706 |
| C66 | H69 | 1.105311 |
| C66 | H67 | 1.106338 |
| C70 | C75 | 1.538447 |
| C70 | C71 | 1.542264 |
| C70 | C79 | 1.542025 |
| C71 | H74 | 1.110744 |
| C71 | H73 | 1.101985 |
| C71 | H72 | 1.101911 |
| C75 | H77 | 1.103995 |
| C75 | H78 | 1.111468 |
| C75 | H76 | 1.106910 |
| C79 | H81 | 1.108948 |
| C79 | H82 | 1.110400 |
| C79 | H80 | 1.105437 |
Solvation input
| CPCM Dielectric | -0.01724571Eh |
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 | -1960.49001149 | Eh |
| Nuclear Repulsion | 5085.00924913 | Eh |
| Electronic Energy | -7045.49926062 | Eh |
| One Electron Energy | -12857.19439442 | Eh |
| Two Electron Energy | 5811.69513380 | Eh |
| Potential Energy | -3834.96157015 | Eh |
| Kinetic Energy | 1874.47155866 | Eh |
| Virial Ratio | 2.04588944 | |
| MP2 Energy | -1963.66844494 | Eh |
| Dispersion correction | -0.076812881 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.77207 | 4.81218 | 2.04011 |
| y | -44.60450 | 43.62267 | -0.98183 |
| z | 11.05698 | -10.61694 | 0.44004 |
| μ [Debye] | 5.86250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.49001149 | Eh |
| CPCM Dielectric | -0.01724571 | Eh |
| Nuclear Repulsion | 5085.00924913 | Eh |
| MP2 Energy | -1963.66844494 | Eh |
| Dispersion correction | -0.076812881 | Eh |
Report data
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