GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome04-ts-c1-c2/3t-tbujohnphos-6ome04-ts-c1-c2-orcasp 3t_tbujohnphos_6ome04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5298 |
| 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 | O4 | 2.135120 |
| Pd1 | C9 | 2.180012 |
| Pd1 | O2 | 2.024138 |
| Pd1 | P27 | 2.284184 |
| O2 | H3 | 0.979064 |
| O4 | B7 | 1.514425 |
| O4 | H6 | 0.979204 |
| O5 | B7 | 1.426285 |
| O5 | H25 | 0.973442 |
| B7 | O8 | 1.418385 |
| B7 | C9 | 1.866761 |
| O8 | H26 | 0.971422 |
| C9 | C11 | 1.443851 |
| C9 | C10 | 1.401227 |
| C10 | H21 | 1.098602 |
| C10 | C14 | 1.417699 |
| C11 | H19 | 1.103023 |
| C11 | C12 | 1.384091 |
| C12 | C13 | 1.430658 |
| C12 | H20 | 1.101967 |
| C13 | C18 | 1.422508 |
| C13 | C14 | 1.441949 |
| C14 | C15 | 1.429090 |
| C15 | C16 | 1.381355 |
| C15 | H23 | 1.101323 |
| C16 | H24 | 1.099635 |
| C16 | C17 | 1.429551 |
| C17 | O75 | 1.358980 |
| C17 | C18 | 1.396705 |
| C18 | H22 | 1.098519 |
| P27 | C49 | 1.931678 |
| P27 | C28 | 1.879935 |
| P27 | C62 | 1.916697 |
| C28 | C47 | 1.420114 |
| C28 | C29 | 1.425132 |
| C29 | C41 | 1.417489 |
| C29 | C30 | 1.498784 |
| C30 | C31 | 1.411644 |
| C30 | C39 | 1.410243 |
| C31 | H38 | 1.100914 |
| C31 | C32 | 1.402867 |
| C32 | C34 | 1.403609 |
| C32 | H33 | 1.100702 |
| C34 | H35 | 1.100549 |
| C34 | C36 | 1.403346 |
| C36 | H37 | 1.100642 |
| C36 | C39 | 1.403733 |
| C39 | H40 | 1.098387 |
| C41 | H42 | 1.100608 |
| C41 | C43 | 1.398599 |
| C43 | H46 | 1.100628 |
| C43 | C44 | 1.400297 |
| C44 | C47 | 1.398183 |
| C44 | H45 | 1.100002 |
| C47 | H48 | 1.102828 |
| C49 | C58 | 1.536006 |
| C49 | C50 | 1.541049 |
| C49 | C54 | 1.538697 |
| C50 | H52 | 1.110972 |
| C50 | H53 | 1.106865 |
| C50 | H51 | 1.105864 |
| C54 | H55 | 1.107594 |
| C54 | H57 | 1.106478 |
| C54 | H56 | 1.110880 |
| C58 | H59 | 1.105161 |
| C58 | H60 | 1.110875 |
| C58 | H61 | 1.107626 |
| C62 | C67 | 1.535305 |
| C62 | C63 | 1.534085 |
| C62 | C71 | 1.545765 |
| C63 | H66 | 1.110771 |
| C63 | H64 | 1.102404 |
| C63 | H65 | 1.101187 |
| C67 | H69 | 1.110706 |
| C67 | H70 | 1.106143 |
| C67 | H68 | 1.103138 |
| C71 | H73 | 1.110600 |
| C71 | H74 | 1.108997 |
| C71 | H72 | 1.104565 |
| O75 | C76 | 1.415583 |
| C76 | H77 | 1.105583 |
| C76 | H78 | 1.112982 |
| C76 | H79 | 1.113215 |
Solvation input
| CPCM Dielectric | -0.01717123Eh |
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 | -2070.23471356 | Eh |
| Nuclear Repulsion | 5486.76635784 | Eh |
| Electronic Energy | -7557.00107140 | Eh |
| One Electron Energy | -13812.72003387 | Eh |
| Two Electron Energy | 6255.71896246 | Eh |
| Potential Energy | -4054.08949162 | Eh |
| Kinetic Energy | 1983.85477806 | Eh |
| Virial Ratio | 2.04354146 | |
| MP2 Energy | -2073.51885509 | Eh |
| Dispersion correction | -0.079072609 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.06481 | 23.90815 | -0.15666 |
| y | 73.51632 | -71.19678 | 2.31954 |
| z | -166.74153 | 164.37119 | -2.37034 |
| μ [Debye] | 8.43912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.23471356 | Eh |
| CPCM Dielectric | -0.01717123 | Eh |
| Nuclear Repulsion | 5486.76635784 | Eh |
| MP2 Energy | -2073.51885509 | Eh |
| Dispersion correction | -0.079072609 | Eh |
Report data
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