GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-02-ts-rxt-c1 9a-cbujohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/684 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.017908 |
| Pd1 | O2 | 2.149857 |
| Pd1 | P28 | 2.207806 |
| O2 | H4 | 0.976817 |
| O2 | B5 | 1.571954 |
| O3 | B5 | 1.436737 |
| O3 | H27 | 0.971762 |
| B5 | C9 | 1.650035 |
| B5 | O6 | 1.469375 |
| O6 | H26 | 0.975204 |
| O7 | H8 | 0.980490 |
| C9 | C10 | 1.404816 |
| C9 | C11 | 1.435322 |
| C10 | H21 | 1.102642 |
| C10 | C14 | 1.425184 |
| C11 | H19 | 1.100691 |
| C11 | C12 | 1.385577 |
| C12 | C13 | 1.428288 |
| C12 | H20 | 1.102545 |
| C13 | C18 | 1.425042 |
| C13 | C14 | 1.443773 |
| C14 | C15 | 1.426160 |
| C15 | C16 | 1.387149 |
| C15 | H24 | 1.101481 |
| C16 | C17 | 1.421964 |
| C16 | H25 | 1.100645 |
| C17 | C18 | 1.388438 |
| C17 | H22 | 1.100817 |
| C18 | H23 | 1.101706 |
| P28 | C29 | 1.846861 |
| P28 | C61 | 1.847178 |
| P28 | C50 | 1.840679 |
| C29 | C48 | 1.415361 |
| C29 | C30 | 1.422846 |
| C30 | C31 | 1.490156 |
| C30 | C42 | 1.414984 |
| C31 | C32 | 1.414203 |
| C31 | C40 | 1.409759 |
| C32 | H39 | 1.100675 |
| C32 | C33 | 1.402695 |
| C33 | C35 | 1.405497 |
| C33 | H34 | 1.100435 |
| C35 | H36 | 1.100678 |
| C35 | C37 | 1.402041 |
| C37 | C40 | 1.405348 |
| C37 | H38 | 1.099063 |
| C40 | H41 | 1.098250 |
| C42 | H43 | 1.100446 |
| C42 | C44 | 1.398973 |
| C44 | H45 | 1.100467 |
| C44 | C46 | 1.401333 |
| C46 | C48 | 1.400176 |
| C46 | H47 | 1.100281 |
| C48 | H49 | 1.098037 |
| C50 | C51 | 1.557808 |
| C50 | C57 | 1.550884 |
| C50 | H60 | 1.108794 |
| C51 | H56 | 1.107976 |
| C51 | C53 | 1.551132 |
| C51 | H52 | 1.108800 |
| C53 | H54 | 1.107821 |
| C53 | H55 | 1.108332 |
| C53 | C57 | 1.549088 |
| C57 | H59 | 1.105190 |
| C57 | H58 | 1.107664 |
| C61 | C68 | 1.552654 |
| C61 | H71 | 1.111482 |
| C61 | C62 | 1.556429 |
| C62 | H67 | 1.108474 |
| C62 | C64 | 1.551117 |
| C62 | H63 | 1.107671 |
| C64 | C68 | 1.549683 |
| C64 | H66 | 1.108820 |
| C64 | H65 | 1.108060 |
| C68 | H69 | 1.110676 |
| C68 | H70 | 1.106625 |
Solvation input
| CPCM Dielectric | -0.01870908Eh |
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 | -1953.60655265 | Eh |
| Nuclear Repulsion | 4907.87967714 | Eh |
| Electronic Energy | -6861.48622980 | Eh |
| One Electron Energy | -12498.09021460 | Eh |
| Two Electron Energy | 5636.60398480 | Eh |
| Potential Energy | -3821.37603988 | Eh |
| Kinetic Energy | 1867.76948723 | Eh |
| Virial Ratio | 2.04595699 | |
| MP2 Energy | -1956.66342592 | Eh |
| Dispersion correction | -0.071993141 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.19102 | -37.23527 | 1.95575 |
| y | 8.76424 | -7.03037 | 1.73387 |
| z | -81.97628 | 80.51820 | -1.45808 |
| μ [Debye] | 7.60726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.60655265 | Eh |
| CPCM Dielectric | -0.01870908 | Eh |
| Nuclear Repulsion | 4907.87967714 | Eh |
| MP2 Energy | -1956.66342592 | Eh |
| Dispersion correction | -0.071993141 | Eh |
Report data
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