GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-16-t2-h2o/3f-pcy2tbu-16-t2-h2o-orcasp 3f-pcy2tbu-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4742 |
| 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 | O2 | 2.185788 |
| Pd1 | C12 | 2.021430 |
| Pd1 | O7 | 2.021833 |
| Pd1 | P31 | 2.422296 |
| O2 | H3 | 0.973309 |
| O2 | B4 | 1.410754 |
| B4 | O6 | 1.377517 |
| B4 | O5 | 1.346170 |
| O5 | H29 | 1.015052 |
| O6 | H30 | 0.973763 |
| O7 | H8 | 0.979978 |
| O9 | H10 | 1.011117 |
| O9 | H11 | 0.976808 |
| C12 | C14 | 1.431087 |
| C12 | C13 | 1.394928 |
| C13 | H24 | 1.104131 |
| C13 | C17 | 1.429768 |
| C14 | H22 | 1.101562 |
| C14 | C15 | 1.388581 |
| C15 | H23 | 1.102517 |
| C15 | C16 | 1.425706 |
| C16 | C21 | 1.425522 |
| C16 | C17 | 1.442686 |
| C17 | C18 | 1.426296 |
| C18 | C19 | 1.387387 |
| C18 | H27 | 1.101668 |
| C19 | H28 | 1.100868 |
| C19 | C20 | 1.421566 |
| C20 | H25 | 1.100642 |
| C20 | C21 | 1.387433 |
| C21 | H26 | 1.101662 |
| P31 | C66 | 1.926820 |
| P31 | C32 | 1.883727 |
| P31 | C49 | 1.875358 |
| C32 | C46 | 1.543019 |
| C32 | H45 | 1.113172 |
| C32 | C33 | 1.543050 |
| C33 | H43 | 1.106430 |
| C33 | H44 | 1.112516 |
| C33 | C34 | 1.535312 |
| C34 | H35 | 1.110336 |
| C34 | H36 | 1.113618 |
| C34 | C37 | 1.531107 |
| C37 | H39 | 1.113041 |
| C37 | H38 | 1.110110 |
| C37 | C40 | 1.531355 |
| C40 | H42 | 1.110365 |
| C40 | H41 | 1.113549 |
| C40 | C46 | 1.534419 |
| C46 | H47 | 1.109522 |
| C46 | H48 | 1.107660 |
| C49 | H62 | 1.111403 |
| C49 | C50 | 1.537984 |
| C49 | C63 | 1.542880 |
| C50 | H52 | 1.113244 |
| C50 | H51 | 1.108025 |
| C50 | C53 | 1.537847 |
| C53 | H54 | 1.110703 |
| C53 | C56 | 1.533406 |
| C53 | H55 | 1.113355 |
| C56 | H57 | 1.113875 |
| C56 | H61 | 1.110445 |
| C56 | C58 | 1.533544 |
| C58 | H60 | 1.109997 |
| C58 | H59 | 1.112955 |
| C58 | C63 | 1.534106 |
| C63 | H64 | 1.109410 |
| C63 | H65 | 1.103100 |
| C66 | C75 | 1.537006 |
| C66 | C71 | 1.540906 |
| C66 | C67 | 1.543916 |
| C67 | H69 | 1.111058 |
| C67 | H68 | 1.107205 |
| C67 | H70 | 1.111281 |
| C71 | H73 | 1.110800 |
| C71 | H72 | 1.110102 |
| C71 | H74 | 1.107785 |
| C75 | H78 | 1.107745 |
| C75 | H76 | 1.111362 |
| C75 | H77 | 1.106923 |
Solvation input
| CPCM Dielectric | -0.01446266Eh |
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 | -1882.72994396 | Eh |
| Nuclear Repulsion | 4533.63111290 | Eh |
| Electronic Energy | -6416.36105686 | Eh |
| One Electron Energy | -11656.97902446 | Eh |
| Two Electron Energy | 5240.61796761 | Eh |
| Potential Energy | -3679.89677204 | Eh |
| Kinetic Energy | 1797.16682808 | Eh |
| Virial Ratio | 2.04761000 | |
| MP2 Energy | -1885.70610241 | Eh |
| Dispersion correction | -0.067161156 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.39423 | 75.71801 | -1.67621 |
| y | -11.34512 | 12.59740 | 1.25228 |
| z | 2.02135 | -0.90476 | 1.11659 |
| μ [Debye] | 6.02823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1882.72994396 | Eh |
| CPCM Dielectric | -0.01446266 | Eh |
| Nuclear Repulsion | 4533.6311129 | Eh |
| MP2 Energy | -1885.70610241 | Eh |
| Dispersion correction | -0.067161156 | Eh |
Report data
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