GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-86-c2-naphboh2/3h-ptbu3-86-c2-naphboh2-orcasp 3h-ptbu3-86-c2-naphboh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4586 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H47B2O6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.969213 |
| Pd1 | P50 | 2.335218 |
| Pd1 | O2 | 2.207484 |
| Pd1 | O7 | 2.165377 |
| O2 | B4 | 1.387091 |
| O2 | H3 | 1.076140 |
| B4 | O6 | 1.366270 |
| B4 | O5 | 1.386012 |
| O5 | H27 | 0.973610 |
| O6 | H26 | 0.981641 |
| O7 | H8 | 0.972795 |
| O7 | B28 | 1.550968 |
| C9 | C10 | 1.393719 |
| C9 | C11 | 1.432968 |
| C10 | C14 | 1.432518 |
| C10 | H21 | 1.100833 |
| C11 | H19 | 1.100767 |
| C11 | C12 | 1.386742 |
| C12 | C13 | 1.427022 |
| C12 | H20 | 1.101809 |
| C13 | C18 | 1.424645 |
| C13 | C14 | 1.441777 |
| C14 | C15 | 1.425469 |
| C15 | H24 | 1.101405 |
| C15 | C16 | 1.387574 |
| C16 | H25 | 1.100667 |
| C16 | C17 | 1.421003 |
| C17 | H22 | 1.100442 |
| C17 | C18 | 1.387660 |
| C18 | H23 | 1.101365 |
| B28 | C31 | 1.622809 |
| B28 | O48 | 1.442732 |
| B28 | O29 | 1.504834 |
| O29 | H30 | 0.975412 |
| C31 | C46 | 1.431530 |
| C31 | C32 | 1.393332 |
| C32 | H45 | 1.100657 |
| C32 | C33 | 1.425506 |
| C33 | C34 | 1.426393 |
| C33 | C42 | 1.442270 |
| C34 | C35 | 1.387841 |
| C34 | H41 | 1.102426 |
| C35 | C37 | 1.422119 |
| C35 | H36 | 1.100982 |
| C37 | C39 | 1.388465 |
| C37 | H38 | 1.100925 |
| C39 | H40 | 1.101919 |
| C39 | C42 | 1.425511 |
| C42 | C43 | 1.427216 |
| C43 | C46 | 1.387090 |
| C43 | H44 | 1.102526 |
| C46 | H47 | 1.101688 |
| O48 | H49 | 0.972405 |
| P50 | C64 | 1.941394 |
| P50 | C51 | 1.943361 |
| P50 | C77 | 1.956649 |
| C51 | C60 | 1.541122 |
| C51 | C52 | 1.543162 |
| C51 | C56 | 1.541910 |
| C52 | H54 | 1.105823 |
| C52 | H55 | 1.101814 |
| C52 | H53 | 1.110755 |
| C56 | H57 | 1.110745 |
| C56 | H58 | 1.101438 |
| C56 | H59 | 1.101273 |
| C60 | H63 | 1.108514 |
| C60 | H62 | 1.104540 |
| C60 | H61 | 1.110188 |
| C64 | C73 | 1.541154 |
| C64 | C69 | 1.540368 |
| C64 | C65 | 1.541402 |
| C65 | H67 | 1.110230 |
| C65 | H66 | 1.105635 |
| C65 | H68 | 1.103316 |
| C69 | H71 | 1.110619 |
| C69 | H70 | 1.105571 |
| C69 | H72 | 1.103910 |
| C73 | H75 | 1.107622 |
| C73 | H76 | 1.103374 |
| C73 | H74 | 1.110233 |
| C77 | C78 | 1.541156 |
| C77 | C82 | 1.553783 |
| C77 | C86 | 1.544697 |
| C78 | H81 | 1.110880 |
| C78 | H79 | 1.105471 |
| C78 | H80 | 1.104714 |
| C82 | H84 | 1.107968 |
| C82 | H83 | 1.104758 |
| C82 | H85 | 1.110170 |
| C86 | H87 | 1.104090 |
| C86 | H88 | 1.102218 |
| C86 | H89 | 1.110279 |
Solvation input
| CPCM Dielectric | -0.01937751Eh |
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 | -2212.41540067 | Eh |
| Nuclear Repulsion | 6230.26277610 | Eh |
| Electronic Energy | -8442.67817676 | Eh |
| One Electron Energy | -15491.20014447 | Eh |
| Two Electron Energy | 7048.52196770 | Eh |
| Potential Energy | -4338.04730075 | Eh |
| Kinetic Energy | 2125.63190008 | Eh |
| Virial Ratio | 2.04082715 | |
| MP2 Energy | -2215.96195378 | Eh |
| Dispersion correction | -0.086349869 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.15930 | 3.57892 | -1.58038 |
| y | -30.15179 | 27.10337 | -3.04842 |
| z | -92.09316 | 91.37294 | -0.72022 |
| μ [Debye] | 8.91775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2212.41540067 | Eh |
| CPCM Dielectric | -0.01937751 | Eh |
| Nuclear Repulsion | 6230.2627761 | Eh |
| MP2 Energy | -2215.96195378 | Eh |
| Dispersion correction | -0.086349869 | Eh |
Report data
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