GENERAL INFO
| Title: | /9g-pet3/9g-pet3-41-p1-boh3 9g-pet3-41-p1-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/312 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.070249 |
| Pd1 | P28 | 2.392117 |
| Pd1 | C9 | 2.037971 |
| Pd1 | P44 | 2.266263 |
| O2 | H3 | 0.977540 |
| O4 | B7 | 1.394245 |
| O4 | H6 | 0.991838 |
| O5 | H26 | 1.021753 |
| O5 | B7 | 1.364926 |
| B7 | O8 | 1.383732 |
| O8 | H27 | 0.973043 |
| C9 | C11 | 1.430399 |
| C9 | C10 | 1.393469 |
| C10 | C14 | 1.428048 |
| C10 | H21 | 1.102231 |
| C11 | C12 | 1.389466 |
| C11 | H19 | 1.102464 |
| C12 | H20 | 1.102282 |
| C12 | C13 | 1.425198 |
| C13 | C18 | 1.425897 |
| C13 | C14 | 1.443135 |
| C14 | C15 | 1.426896 |
| C15 | C16 | 1.386995 |
| C15 | H24 | 1.101425 |
| C16 | H25 | 1.100816 |
| C16 | C17 | 1.422133 |
| C17 | H22 | 1.100709 |
| C17 | C18 | 1.387205 |
| C18 | H23 | 1.101711 |
| P28 | C29 | 1.853476 |
| P28 | C34 | 1.852821 |
| P28 | C39 | 1.863354 |
| C29 | H67 | 1.109624 |
| C29 | H66 | 1.111060 |
| C29 | C30 | 1.528916 |
| C30 | H31 | 1.108163 |
| C30 | H32 | 1.109601 |
| C30 | H33 | 1.108328 |
| C34 | H71 | 1.110425 |
| C34 | C35 | 1.528310 |
| C34 | H70 | 1.109795 |
| C35 | H37 | 1.108746 |
| C35 | H36 | 1.109741 |
| C35 | H38 | 1.110026 |
| C39 | C40 | 1.529018 |
| C39 | H69 | 1.108884 |
| C39 | H68 | 1.111014 |
| C40 | H41 | 1.109195 |
| C40 | H42 | 1.108227 |
| C40 | H43 | 1.108587 |
| P44 | C55 | 1.853368 |
| P44 | C50 | 1.855365 |
| P44 | C45 | 1.856113 |
| C45 | H65 | 1.110978 |
| C45 | H64 | 1.107983 |
| C45 | C46 | 1.528186 |
| C46 | H47 | 1.107930 |
| C46 | H48 | 1.107311 |
| C46 | H49 | 1.108710 |
| C50 | H60 | 1.108469 |
| C50 | H61 | 1.111142 |
| C50 | C51 | 1.528351 |
| C51 | H54 | 1.108411 |
| C51 | H52 | 1.109030 |
| C51 | H53 | 1.108755 |
| C55 | H62 | 1.110572 |
| C55 | H63 | 1.110144 |
| C55 | C56 | 1.529737 |
| C56 | H59 | 1.109350 |
| C56 | H57 | 1.109009 |
| C56 | H58 | 1.108497 |
Solvation input
| CPCM Dielectric | -0.01773367Eh |
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 | -1995.02828011 | Eh |
| Nuclear Repulsion | 4045.75255065 | Eh |
| Electronic Energy | -6040.78083076 | Eh |
| One Electron Energy | -10844.85748255 | Eh |
| Two Electron Energy | 4804.07665180 | Eh |
| Potential Energy | -3904.87145616 | Eh |
| Kinetic Energy | 1909.84317605 | Eh |
| Virial Ratio | 2.04460319 | |
| MP2 Energy | -1997.6913257 | Eh |
| Dispersion correction | -0.063796438 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.65396 | -8.72508 | -2.07111 |
| y | 37.87274 | -36.44653 | 1.42621 |
| z | 0.58478 | -3.78504 | -3.20026 |
| μ [Debye] | 10.34522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.02828011 | Eh |
| CPCM Dielectric | -0.01773367 | Eh |
| Nuclear Repulsion | 4045.75255065 | Eh |
| MP2 Energy | -1997.6913257 | Eh |
| Dispersion correction | -0.063796438 | Eh |
Report data
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