GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome12-ts-rxt-t1/3t-tbujohnphos-6ome12-ts-rxt-t1-orcasp 3t_tbujohnphos_6ome12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5282 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.972030 |
| Pd1 | O4 | 2.096966 |
| Pd1 | P27 | 2.250468 |
| O2 | H3 | 0.981321 |
| O4 | H6 | 0.976051 |
| O4 | B7 | 1.603030 |
| O5 | H25 | 0.974101 |
| O5 | B7 | 1.427439 |
| B7 | C9 | 1.623933 |
| B7 | O8 | 1.477039 |
| O8 | H26 | 0.973331 |
| C9 | C10 | 1.396038 |
| C9 | C11 | 1.432786 |
| C10 | H21 | 1.104459 |
| C10 | C14 | 1.426729 |
| C11 | H19 | 1.102386 |
| C11 | C12 | 1.386161 |
| C12 | H20 | 1.102197 |
| C12 | C13 | 1.430236 |
| C13 | C18 | 1.419187 |
| C13 | C14 | 1.442804 |
| C14 | C15 | 1.420958 |
| C15 | H23 | 1.101265 |
| C15 | C16 | 1.389369 |
| C16 | H24 | 1.098241 |
| C16 | C17 | 1.426871 |
| C17 | C18 | 1.397046 |
| C17 | O75 | 1.365047 |
| C18 | H22 | 1.100195 |
| P27 | C28 | 1.858075 |
| P27 | C49 | 1.928086 |
| P27 | C62 | 1.941777 |
| C28 | C29 | 1.416226 |
| C28 | C37 | 1.426568 |
| C29 | C31 | 1.398637 |
| C29 | H30 | 1.095891 |
| C31 | H32 | 1.100222 |
| C31 | C33 | 1.401190 |
| C33 | H34 | 1.100456 |
| C33 | C35 | 1.397000 |
| C35 | C37 | 1.417614 |
| C35 | H36 | 1.100082 |
| C37 | C38 | 1.489977 |
| C38 | C39 | 1.414420 |
| C38 | C47 | 1.412352 |
| C39 | H40 | 1.101204 |
| C39 | C41 | 1.403223 |
| C41 | C43 | 1.402155 |
| C41 | H42 | 1.100288 |
| C43 | H44 | 1.098961 |
| C43 | C45 | 1.402654 |
| C45 | C47 | 1.403818 |
| C45 | H46 | 1.100428 |
| C47 | H48 | 1.096277 |
| C49 | C58 | 1.539465 |
| C49 | C54 | 1.539690 |
| C49 | C50 | 1.539030 |
| C50 | H53 | 1.108608 |
| C50 | H52 | 1.110222 |
| C50 | H51 | 1.103424 |
| C54 | H55 | 1.106481 |
| C54 | H57 | 1.106544 |
| C54 | H56 | 1.110833 |
| C58 | H60 | 1.106444 |
| C58 | H59 | 1.110779 |
| C58 | H61 | 1.103718 |
| C62 | C63 | 1.538612 |
| C62 | C67 | 1.543868 |
| C62 | C71 | 1.539697 |
| C63 | H64 | 1.106365 |
| C63 | H65 | 1.110485 |
| C63 | H66 | 1.106515 |
| C67 | H70 | 1.105950 |
| C67 | H69 | 1.110913 |
| C67 | H68 | 1.106330 |
| C71 | H73 | 1.106837 |
| C71 | H74 | 1.109193 |
| C71 | H72 | 1.110693 |
| O75 | C76 | 1.412804 |
| C76 | H79 | 1.106123 |
| C76 | H77 | 1.113615 |
| C76 | H78 | 1.114043 |
Solvation input
| CPCM Dielectric | -0.02026037Eh |
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 | -2070.24845427 | Eh |
| Nuclear Repulsion | 5384.44139838 | Eh |
| Electronic Energy | -7454.68985265 | Eh |
| One Electron Energy | -13608.32425885 | Eh |
| Two Electron Energy | 6153.63440620 | Eh |
| Potential Energy | -4054.16334599 | Eh |
| Kinetic Energy | 1983.91489172 | Eh |
| Virial Ratio | 2.04351677 | |
| MP2 Energy | -2073.52355191 | Eh |
| Dispersion correction | -0.078602470 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.52044 | -7.27922 | -2.75877 |
| y | 65.44927 | -63.00481 | 2.44446 |
| z | -11.89386 | 12.21529 | 0.32143 |
| μ [Debye] | 9.40449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.24845427 | Eh |
| CPCM Dielectric | -0.02026037 | Eh |
| Nuclear Repulsion | 5384.44139838 | Eh |
| MP2 Energy | -2073.52355191 | Eh |
| Dispersion correction | -0.078602470 | Eh |
Report data
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