GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome07-ts-c2-c3/3t-tbujohnphos-6ome07-ts-c2-c3-orcasp 3t_tbujohnphos_6ome07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5292 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.975292 |
| Pd1 | O7 | 2.189900 |
| Pd1 | P30 | 2.271343 |
| O2 | H3 | 0.974033 |
| O2 | B4 | 1.473849 |
| B4 | O7 | 1.548096 |
| B4 | O6 | 1.476716 |
| B4 | O5 | 1.446253 |
| O5 | H28 | 0.972203 |
| O6 | H29 | 0.973506 |
| O7 | H8 | 0.974738 |
| O9 | H10 | 0.977740 |
| O9 | H11 | 1.022051 |
| H12 | C14 | 1.098887 |
| H13 | C15 | 1.101840 |
| C14 | C15 | 1.387192 |
| C14 | C17 | 1.430599 |
| C15 | C18 | 1.428270 |
| H16 | C19 | 1.100115 |
| C17 | C20 | 1.390528 |
| C18 | C19 | 1.418376 |
| C18 | C21 | 1.443192 |
| C19 | C22 | 1.395494 |
| C20 | C21 | 1.429177 |
| C20 | H23 | 1.099611 |
| C21 | C24 | 1.422302 |
| C22 | C25 | 1.426403 |
| C22 | O78 | 1.365655 |
| C24 | C25 | 1.388893 |
| C24 | H26 | 1.101762 |
| C25 | H27 | 1.098249 |
| P30 | C52 | 1.965422 |
| P30 | C31 | 1.872998 |
| P30 | C65 | 1.938109 |
| C31 | C50 | 1.416361 |
| C31 | C32 | 1.429636 |
| C32 | C39 | 1.495925 |
| C32 | C33 | 1.419397 |
| C33 | H34 | 1.099937 |
| C33 | C35 | 1.396515 |
| C35 | H36 | 1.100371 |
| C35 | C37 | 1.400341 |
| C37 | C50 | 1.398255 |
| C37 | H38 | 1.100323 |
| C39 | C40 | 1.412536 |
| C39 | C48 | 1.410835 |
| C40 | C41 | 1.402831 |
| C40 | H47 | 1.099596 |
| C41 | C42 | 1.403356 |
| C41 | H46 | 1.099506 |
| C42 | H43 | 1.100264 |
| C42 | C44 | 1.404390 |
| C44 | H45 | 1.100653 |
| C44 | C48 | 1.401534 |
| C48 | H49 | 1.094187 |
| C50 | H51 | 1.094768 |
| C52 | C57 | 1.539931 |
| C52 | C53 | 1.544116 |
| C52 | C61 | 1.539923 |
| C53 | H55 | 1.110801 |
| C53 | H56 | 1.106251 |
| C53 | H54 | 1.108401 |
| C57 | H60 | 1.106826 |
| C57 | H59 | 1.110852 |
| C57 | H58 | 1.107115 |
| C61 | H62 | 1.106041 |
| C61 | H63 | 1.110756 |
| C61 | H64 | 1.105454 |
| C65 | C66 | 1.538590 |
| C65 | C74 | 1.537023 |
| C65 | C70 | 1.539486 |
| C66 | H67 | 1.110513 |
| C66 | H68 | 1.104916 |
| C66 | H69 | 1.106051 |
| C70 | H72 | 1.106467 |
| C70 | H73 | 1.103632 |
| C70 | H71 | 1.110857 |
| C74 | H76 | 1.105182 |
| C74 | H75 | 1.110480 |
| C74 | H77 | 1.107917 |
| O78 | C79 | 1.412390 |
| C79 | H80 | 1.113882 |
| C79 | H82 | 1.106201 |
| C79 | H81 | 1.113992 |
Solvation input
| CPCM Dielectric | -0.01930020Eh |
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 | -2146.54912482 | Eh |
| Nuclear Repulsion | 5686.93731531 | Eh |
| Electronic Energy | -7833.48644013 | Eh |
| One Electron Energy | -14318.47490397 | Eh |
| Two Electron Energy | 6484.98846385 | Eh |
| Potential Energy | -4206.60058327 | Eh |
| Kinetic Energy | 2060.05145846 | Eh |
| Virial Ratio | 2.04198811 | |
| MP2 Energy | -2149.95309582 | Eh |
| Dispersion correction | -0.080658323 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.15063 | -16.50836 | -1.35773 |
| y | 61.75994 | -59.58134 | 2.17860 |
| z | 66.26687 | -64.42440 | 1.84247 |
| μ [Debye] | 8.03161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2146.54912482 | Eh |
| CPCM Dielectric | -0.0193002 | Eh |
| Nuclear Repulsion | 5686.93731531 | Eh |
| MP2 Energy | -2149.95309582 | Eh |
| Dispersion correction | -0.080658323 | Eh |
Report data
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