GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-08-c3-boh3/3f-pcy2tbu-08-c3-boh3-orcasp 3f-pcy2tbu-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4758 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.189236 |
| Pd1 | C17 | 1.969562 |
| Pd1 | O7 | 2.189852 |
| Pd1 | P31 | 2.264054 |
| O2 | B4 | 1.452752 |
| O2 | H3 | 0.972373 |
| B4 | O6 | 1.508931 |
| B4 | O7 | 1.551876 |
| B4 | O5 | 1.435442 |
| O5 | H29 | 0.971202 |
| O6 | H30 | 0.974341 |
| O7 | H8 | 0.975952 |
| O9 | H11 | 0.977497 |
| O9 | H10 | 1.036119 |
| H12 | C14 | 1.101298 |
| H13 | C15 | 1.102114 |
| C14 | C15 | 1.388670 |
| C14 | C17 | 1.430622 |
| C15 | C18 | 1.425744 |
| H16 | C19 | 1.101646 |
| C17 | C20 | 1.392196 |
| C18 | C19 | 1.425699 |
| C18 | C21 | 1.443645 |
| C19 | C22 | 1.387349 |
| C20 | C21 | 1.427557 |
| C20 | H24 | 1.101566 |
| C21 | C25 | 1.427234 |
| C22 | H23 | 1.100577 |
| C22 | C26 | 1.421934 |
| C25 | C26 | 1.387246 |
| C25 | H27 | 1.101617 |
| C26 | H28 | 1.100838 |
| P31 | C49 | 1.877065 |
| P31 | C66 | 1.927500 |
| P31 | C32 | 1.879289 |
| C32 | C33 | 1.541782 |
| C32 | C46 | 1.542422 |
| C32 | H45 | 1.113959 |
| C33 | C34 | 1.535860 |
| C33 | H43 | 1.106939 |
| C33 | H44 | 1.108673 |
| C34 | H36 | 1.114067 |
| C34 | H35 | 1.110328 |
| C34 | C37 | 1.531679 |
| C37 | H39 | 1.112878 |
| C37 | H38 | 1.110132 |
| C37 | C40 | 1.531669 |
| C40 | C46 | 1.534457 |
| C40 | H41 | 1.114232 |
| C40 | H42 | 1.109957 |
| C46 | H48 | 1.107647 |
| C46 | H47 | 1.106164 |
| C49 | H62 | 1.111045 |
| C49 | C50 | 1.538119 |
| C49 | C63 | 1.543465 |
| C50 | H52 | 1.112143 |
| C50 | H51 | 1.108515 |
| C50 | C53 | 1.537420 |
| C53 | H54 | 1.110279 |
| C53 | H55 | 1.113296 |
| C53 | C56 | 1.533529 |
| C56 | H57 | 1.113545 |
| C56 | C58 | 1.534194 |
| C56 | H61 | 1.110109 |
| C58 | C63 | 1.534331 |
| C58 | H59 | 1.113853 |
| C58 | H60 | 1.110088 |
| C63 | H64 | 1.109973 |
| C63 | H65 | 1.111011 |
| C66 | C71 | 1.539545 |
| C66 | C75 | 1.541891 |
| C66 | C67 | 1.541039 |
| C67 | H69 | 1.110585 |
| C67 | H70 | 1.106716 |
| C67 | H68 | 1.108358 |
| C71 | H73 | 1.107737 |
| C71 | H74 | 1.110699 |
| C71 | H72 | 1.106156 |
| C75 | H76 | 1.111203 |
| C75 | H78 | 1.109023 |
| C75 | H77 | 1.107657 |
Solvation input
| CPCM Dielectric | -0.01432143Eh |
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 | -1882.76412764 | Eh |
| Nuclear Repulsion | 4658.55026256 | Eh |
| Electronic Energy | -6541.31439020 | Eh |
| One Electron Energy | -11907.17305619 | Eh |
| Two Electron Energy | 5365.85866600 | Eh |
| Potential Energy | -3680.01402651 | Eh |
| Kinetic Energy | 1797.24989887 | Eh |
| Virial Ratio | 2.04758060 | |
| MP2 Energy | -1885.74704654 | Eh |
| Dispersion correction | -0.069904432 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.36696 | 27.60027 | 0.23332 |
| y | 119.89284 | -117.52575 | 2.36709 |
| z | -1.55977 | 1.82868 | 0.26890 |
| μ [Debye] | 6.08433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.76412764 | Eh |
| CPCM Dielectric | -0.01432143 | Eh |
| Nuclear Repulsion | 4658.55026256 | Eh |
| MP2 Energy | -1885.74704654 | Eh |
| Dispersion correction | -0.069904432 | Eh |
Report data
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