GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-89-hc1/3h-ptbu3-89-hc1-orcasp 3h-ptbu3-89-hc1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4580 |
| 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 | O19 | 2.158787 |
| Pd1 | C2 | 1.967983 |
| Pd1 | O38 | 2.243619 |
| Pd1 | P43 | 2.303005 |
| C2 | C4 | 1.428128 |
| C2 | C3 | 1.391140 |
| C3 | C7 | 1.427744 |
| C3 | H14 | 1.100860 |
| C4 | H12 | 1.101130 |
| C4 | C5 | 1.388851 |
| C5 | C6 | 1.425877 |
| C5 | H13 | 1.102058 |
| C6 | C7 | 1.442811 |
| C6 | C11 | 1.425409 |
| C7 | C8 | 1.427123 |
| C8 | C9 | 1.387445 |
| C8 | H17 | 1.101642 |
| C9 | H18 | 1.100866 |
| C9 | C10 | 1.421731 |
| C10 | C11 | 1.387648 |
| C10 | H15 | 1.100606 |
| C11 | H16 | 1.101641 |
| O19 | H42 | 0.976642 |
| O19 | B20 | 1.545112 |
| B20 | C21 | 1.616658 |
| B20 | O40 | 1.432952 |
| B20 | O38 | 1.533897 |
| C21 | C36 | 1.431394 |
| C21 | C22 | 1.394665 |
| C22 | C23 | 1.425576 |
| C22 | H35 | 1.101480 |
| C23 | C24 | 1.427136 |
| C23 | C32 | 1.443121 |
| C24 | H31 | 1.101764 |
| C24 | C25 | 1.387693 |
| C25 | H30 | 1.100989 |
| C25 | C26 | 1.422117 |
| C26 | C28 | 1.387867 |
| C26 | H27 | 1.100874 |
| C28 | C32 | 1.426012 |
| C28 | H29 | 1.101893 |
| C32 | C33 | 1.426841 |
| C33 | C36 | 1.386804 |
| C33 | H34 | 1.102382 |
| C36 | H37 | 1.102198 |
| O38 | H39 | 0.976511 |
| O40 | H41 | 0.970672 |
| P43 | C44 | 1.947063 |
| P43 | C70 | 1.945470 |
| P43 | C57 | 1.946797 |
| C44 | C53 | 1.542021 |
| C44 | C45 | 1.544666 |
| C44 | C49 | 1.538654 |
| C45 | H48 | 1.107792 |
| C45 | H46 | 1.110115 |
| C45 | H47 | 1.103338 |
| C49 | H50 | 1.110715 |
| C49 | H52 | 1.105629 |
| C49 | H51 | 1.105398 |
| C53 | H56 | 1.106475 |
| C53 | H54 | 1.110280 |
| C53 | H55 | 1.106957 |
| C57 | C58 | 1.542133 |
| C57 | C66 | 1.542205 |
| C57 | C62 | 1.541797 |
| C58 | H61 | 1.110363 |
| C58 | H59 | 1.104616 |
| C58 | H60 | 1.105310 |
| C62 | H63 | 1.104163 |
| C62 | H64 | 1.110708 |
| C62 | H65 | 1.105730 |
| C66 | H68 | 1.102744 |
| C66 | H69 | 1.102288 |
| C66 | H67 | 1.110669 |
| C70 | C79 | 1.540956 |
| C70 | C71 | 1.539708 |
| C70 | C75 | 1.542323 |
| C71 | H72 | 1.105567 |
| C71 | H74 | 1.111139 |
| C71 | H73 | 1.103889 |
| C75 | H78 | 1.110767 |
| C75 | H76 | 1.102173 |
| C75 | H77 | 1.108051 |
| C79 | H82 | 1.110567 |
| C79 | H81 | 1.108574 |
| C79 | H80 | 1.104903 |
Solvation input
| CPCM Dielectric | -0.01746430Eh |
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 | -1960.50090594 | Eh |
| Nuclear Repulsion | 5215.22314564 | Eh |
| Electronic Energy | -7175.72405158 | Eh |
| One Electron Energy | -13117.13403754 | Eh |
| Two Electron Energy | 5941.40998596 | Eh |
| Potential Energy | -3834.84835681 | Eh |
| Kinetic Energy | 1874.34745087 | Eh |
| Virial Ratio | 2.04596451 | |
| MP2 Energy | -1963.6724736 | Eh |
| Dispersion correction | -0.079323309 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.78215 | 4.28065 | 1.49850 |
| y | -29.44506 | 26.61284 | -2.83222 |
| z | 101.49219 | -101.34243 | 0.14976 |
| μ [Debye] | 8.15335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.50090594 | Eh |
| CPCM Dielectric | -0.0174643 | Eh |
| Nuclear Repulsion | 5215.22314564 | Eh |
| MP2 Energy | -1963.6724736 | Eh |
| Dispersion correction | -0.079323309 | Eh |
Report data
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