GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-02-ts-rxt-c1 3k-tbujohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1063 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.008145 |
| Pd1 | O2 | 2.114277 |
| Pd1 | P28 | 2.253303 |
| O2 | H4 | 0.978967 |
| O2 | B5 | 1.570801 |
| O3 | B5 | 1.441035 |
| O3 | H27 | 0.971721 |
| B5 | C9 | 1.640540 |
| B5 | O6 | 1.463042 |
| O6 | H26 | 0.973931 |
| O7 | H8 | 0.980082 |
| C9 | C11 | 1.435064 |
| C9 | C10 | 1.403259 |
| C10 | H21 | 1.102777 |
| C10 | C14 | 1.429030 |
| C11 | H19 | 1.101092 |
| C11 | C12 | 1.383216 |
| C12 | C13 | 1.429613 |
| C12 | H20 | 1.102317 |
| C13 | C18 | 1.424240 |
| C13 | C14 | 1.442574 |
| C14 | C15 | 1.425548 |
| C15 | C16 | 1.388094 |
| C15 | H24 | 1.101462 |
| C16 | H25 | 1.100702 |
| C16 | C17 | 1.420938 |
| C17 | C18 | 1.388916 |
| C17 | H22 | 1.100823 |
| C18 | H23 | 1.101669 |
| P28 | C29 | 1.857525 |
| P28 | C63 | 1.914820 |
| P28 | C50 | 1.925247 |
| C29 | C30 | 1.423601 |
| C29 | C48 | 1.416325 |
| C30 | C42 | 1.416102 |
| C30 | C31 | 1.492474 |
| C31 | C32 | 1.413761 |
| C31 | C40 | 1.408672 |
| C32 | H39 | 1.100220 |
| C32 | C33 | 1.402252 |
| C33 | H34 | 1.100644 |
| C33 | C35 | 1.406868 |
| C35 | C37 | 1.402327 |
| C35 | H36 | 1.100746 |
| C37 | H38 | 1.098001 |
| C37 | C40 | 1.405506 |
| C40 | H41 | 1.097972 |
| C42 | C44 | 1.397836 |
| C42 | H43 | 1.100359 |
| C44 | H45 | 1.100433 |
| C44 | C46 | 1.401034 |
| C46 | H47 | 1.100269 |
| C46 | C48 | 1.398907 |
| C48 | H49 | 1.096022 |
| C50 | C59 | 1.541377 |
| C50 | C55 | 1.542513 |
| C50 | C51 | 1.537575 |
| C51 | H54 | 1.106577 |
| C51 | H52 | 1.106395 |
| C51 | H53 | 1.110752 |
| C55 | H56 | 1.105812 |
| C55 | H57 | 1.110780 |
| C55 | H58 | 1.106336 |
| C59 | H62 | 1.107776 |
| C59 | H60 | 1.110766 |
| C59 | H61 | 1.107070 |
| C63 | C68 | 1.542745 |
| C63 | C72 | 1.536731 |
| C63 | C64 | 1.535521 |
| C64 | H67 | 1.106017 |
| C64 | H65 | 1.106518 |
| C64 | H66 | 1.110995 |
| C68 | H69 | 1.109312 |
| C68 | H70 | 1.110784 |
| C68 | H71 | 1.111242 |
| C72 | H74 | 1.106564 |
| C72 | H73 | 1.109424 |
| C72 | H75 | 1.104706 |
Solvation input
| CPCM Dielectric | -0.01814574Eh |
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 | -1956.01360804 | Eh |
| Nuclear Repulsion | 5052.45395118 | Eh |
| Electronic Energy | -7008.46755922 | Eh |
| One Electron Energy | -12789.53033086 | Eh |
| Two Electron Energy | 5781.06277164 | Eh |
| Potential Energy | -3826.11749821 | Eh |
| Kinetic Energy | 1870.10389017 | Eh |
| Virial Ratio | 2.04593847 | |
| MP2 Energy | -1959.1062858 | Eh |
| Dispersion correction | -0.077258583 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.73470 | -37.56700 | 2.16770 |
| y | 14.38814 | -12.36415 | 2.02400 |
| z | -72.13771 | 70.69110 | -1.44661 |
| μ [Debye] | 8.38722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.01360804 | Eh |
| CPCM Dielectric | -0.01814574 | Eh |
| Nuclear Repulsion | 5052.45395118 | Eh |
| MP2 Energy | -1959.1062858 | Eh |
| Dispersion correction | -0.077258583 | Eh |
Report data
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