GENERAL INFO
| Title: | /2h-pcy2tbu/2h-pcy2tbu-06-c2-h2o 2h-pcy2tbu-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1754 |
| 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 | C17 | 1.970970 |
| Pd1 | O2 | 2.168016 |
| Pd1 | O7 | 2.201109 |
| Pd1 | P31 | 2.254067 |
| O2 | H3 | 0.976100 |
| O2 | B4 | 1.535657 |
| B4 | O7 | 1.532255 |
| B4 | O5 | 1.428119 |
| B4 | O6 | 1.457943 |
| O5 | H29 | 0.971509 |
| O6 | H30 | 0.972897 |
| O7 | H8 | 0.976162 |
| O9 | H11 | 0.977559 |
| O9 | H10 | 0.991455 |
| H12 | C14 | 1.100465 |
| H13 | C15 | 1.102103 |
| C14 | C17 | 1.429470 |
| C14 | C15 | 1.388752 |
| C15 | C18 | 1.425667 |
| H16 | C19 | 1.101635 |
| C17 | C20 | 1.393556 |
| C18 | C19 | 1.425638 |
| C18 | C21 | 1.443200 |
| C19 | C22 | 1.387401 |
| C20 | C21 | 1.427913 |
| C20 | H24 | 1.102250 |
| C21 | C25 | 1.427034 |
| C22 | C26 | 1.421953 |
| C22 | H23 | 1.100585 |
| C25 | C26 | 1.387237 |
| C25 | H27 | 1.101444 |
| C26 | H28 | 1.100797 |
| P31 | C49 | 1.880517 |
| P31 | C66 | 1.920826 |
| P31 | C32 | 1.876812 |
| C32 | C33 | 1.542897 |
| C32 | C46 | 1.542497 |
| C32 | H45 | 1.114498 |
| C33 | C34 | 1.535213 |
| C33 | H43 | 1.106626 |
| C33 | H44 | 1.108530 |
| C34 | H36 | 1.114044 |
| C34 | C37 | 1.531029 |
| C34 | H35 | 1.110086 |
| C37 | H38 | 1.110029 |
| C37 | H39 | 1.112938 |
| C37 | C40 | 1.531102 |
| C40 | C46 | 1.534542 |
| C40 | H41 | 1.114146 |
| C40 | H42 | 1.109998 |
| C46 | H48 | 1.107883 |
| C46 | H47 | 1.107038 |
| C49 | C50 | 1.539222 |
| C49 | H62 | 1.112152 |
| C49 | C63 | 1.544375 |
| C50 | C53 | 1.537875 |
| C50 | H52 | 1.112024 |
| C50 | H51 | 1.108578 |
| C53 | H55 | 1.113542 |
| C53 | H54 | 1.110374 |
| C53 | C56 | 1.533601 |
| C56 | H57 | 1.113436 |
| C56 | H61 | 1.110203 |
| C56 | C58 | 1.533867 |
| C58 | H59 | 1.114728 |
| C58 | H60 | 1.109511 |
| C58 | C63 | 1.533926 |
| C63 | H64 | 1.109712 |
| C63 | H65 | 1.111178 |
| C66 | C71 | 1.538022 |
| C66 | C67 | 1.540552 |
| C66 | C75 | 1.542371 |
| C67 | H68 | 1.108258 |
| C67 | H69 | 1.110373 |
| C67 | H70 | 1.109477 |
| C71 | H74 | 1.110827 |
| C71 | H73 | 1.107201 |
| C71 | H72 | 1.106786 |
| C75 | H76 | 1.110800 |
| C75 | H78 | 1.109217 |
| C75 | H77 | 1.106639 |
Solvation input
| CPCM Dielectric | -0.01504016Eh |
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 | -1882.76612100 | Eh |
| Nuclear Repulsion | 4661.82868364 | Eh |
| Electronic Energy | -6544.59480465 | Eh |
| One Electron Energy | -11913.06553456 | Eh |
| Two Electron Energy | 5368.47072991 | Eh |
| Potential Energy | -3680.00860978 | Eh |
| Kinetic Energy | 1797.24248878 | Eh |
| Virial Ratio | 2.04758603 | |
| MP2 Energy | -1885.74880321 | Eh |
| Dispersion correction | -0.069792646 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.76561 | 42.39849 | 0.63288 |
| y | 111.51421 | -108.75903 | 2.75518 |
| z | 31.81786 | -32.77700 | -0.95914 |
| μ [Debye] | 7.58780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.766121 | Eh |
| CPCM Dielectric | -0.01504016 | Eh |
| Nuclear Repulsion | 4661.82868364 | Eh |
| MP2 Energy | -1885.74880321 | Eh |
| Dispersion correction | -0.069792646 | Eh |
Report data
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