GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome05-c2/3t-tbujohnphos-6ome05-c2-orcasp 3t_tbujohnphos_6ome05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5296 |
| 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 | C9 | 1.982900 |
| Pd1 | O2 | 2.137017 |
| Pd1 | O7 | 2.191590 |
| Pd1 | P27 | 2.279372 |
| O2 | H3 | 0.977028 |
| O2 | B4 | 1.553909 |
| B4 | O7 | 1.526074 |
| B4 | O5 | 1.433428 |
| B4 | O6 | 1.442195 |
| O5 | H26 | 0.971750 |
| O6 | H25 | 0.972203 |
| O7 | H8 | 0.980675 |
| C9 | C10 | 1.390808 |
| C9 | C11 | 1.433469 |
| C10 | H21 | 1.100508 |
| C10 | C14 | 1.428618 |
| C11 | H19 | 1.100484 |
| C11 | C12 | 1.387937 |
| C12 | C13 | 1.427571 |
| C12 | H20 | 1.101839 |
| C13 | C14 | 1.443400 |
| C13 | C18 | 1.418567 |
| C14 | C15 | 1.422614 |
| C15 | H23 | 1.101708 |
| C15 | C16 | 1.388665 |
| C16 | H24 | 1.098268 |
| C16 | C17 | 1.426575 |
| C17 | O75 | 1.365511 |
| C17 | C18 | 1.395252 |
| C18 | H22 | 1.100109 |
| P27 | C49 | 1.943194 |
| P27 | C28 | 1.869628 |
| P27 | C62 | 1.928451 |
| C28 | C47 | 1.415969 |
| C28 | C29 | 1.428090 |
| C29 | C30 | 1.417802 |
| C29 | C36 | 1.490282 |
| C30 | H31 | 1.100129 |
| C30 | C32 | 1.396793 |
| C32 | H33 | 1.100472 |
| C32 | C34 | 1.400880 |
| C34 | H35 | 1.100296 |
| C34 | C47 | 1.398798 |
| C36 | C37 | 1.411468 |
| C36 | C45 | 1.416182 |
| C37 | C39 | 1.404977 |
| C37 | H38 | 1.096935 |
| C39 | H40 | 1.100036 |
| C39 | C41 | 1.400647 |
| C41 | C43 | 1.402982 |
| C41 | H42 | 1.099628 |
| C43 | H44 | 1.099216 |
| C43 | C45 | 1.403161 |
| C45 | H46 | 1.101398 |
| C47 | H48 | 1.095290 |
| C49 | C54 | 1.537823 |
| C49 | C58 | 1.543701 |
| C49 | C50 | 1.540411 |
| C50 | H53 | 1.108674 |
| C50 | H52 | 1.110891 |
| C50 | H51 | 1.106882 |
| C54 | H55 | 1.106240 |
| C54 | H56 | 1.110750 |
| C54 | H57 | 1.106555 |
| C58 | H60 | 1.109621 |
| C58 | H59 | 1.110931 |
| C58 | H61 | 1.107110 |
| C62 | C63 | 1.538716 |
| C62 | C67 | 1.538720 |
| C62 | C71 | 1.538991 |
| C63 | H65 | 1.104208 |
| C63 | H66 | 1.110519 |
| C63 | H64 | 1.108982 |
| C67 | H68 | 1.104654 |
| C67 | H69 | 1.110472 |
| C67 | H70 | 1.107345 |
| C71 | H73 | 1.104361 |
| C71 | H72 | 1.106035 |
| C71 | H74 | 1.110781 |
| O75 | C76 | 1.412520 |
| C76 | H77 | 1.113950 |
| C76 | H78 | 1.106188 |
| C76 | H79 | 1.113868 |
Solvation input
| CPCM Dielectric | -0.01932140Eh |
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 | -2070.30460037 | Eh |
| Nuclear Repulsion | 5362.94590630 | Eh |
| Electronic Energy | -7433.25050667 | Eh |
| One Electron Energy | -13565.91643407 | Eh |
| Two Electron Energy | 6132.66592741 | Eh |
| Potential Energy | -4054.21529105 | Eh |
| Kinetic Energy | 1983.91069069 | Eh |
| Virial Ratio | 2.04354728 | |
| MP2 Energy | -2073.58469788 | Eh |
| Dispersion correction | -0.077887013 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.81595 | 23.73107 | 0.91511 |
| y | -72.39448 | 70.30241 | -2.09207 |
| z | 43.17764 | -41.68998 | 1.48767 |
| μ [Debye] | 6.92720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.30460037 | Eh |
| CPCM Dielectric | -0.0193214 | Eh |
| Nuclear Repulsion | 5362.9459063 | Eh |
| MP2 Energy | -2073.58469788 | Eh |
| Dispersion correction | -0.077887013 | Eh |
Report data
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