GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-01-rxt/3e-pcy3-01-rxt-orcasp 3e-pcy3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4894 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.109724 |
| Pd1 | P28 | 2.220469 |
| Pd1 | O4 | 2.182820 |
| Pd1 | O2 | 1.986336 |
| O2 | H3 | 0.979187 |
| O4 | B7 | 1.531969 |
| O4 | H6 | 0.976603 |
| O5 | H26 | 0.970591 |
| O5 | B7 | 1.429651 |
| B7 | C9 | 1.611157 |
| B7 | O8 | 1.572129 |
| O8 | H27 | 0.978929 |
| C9 | C11 | 1.431481 |
| C9 | C10 | 1.393436 |
| C10 | H21 | 1.101991 |
| C10 | C14 | 1.425925 |
| C11 | H19 | 1.102359 |
| C11 | C12 | 1.386393 |
| C12 | C13 | 1.426556 |
| C12 | H20 | 1.102236 |
| C13 | C18 | 1.425915 |
| C13 | C14 | 1.443236 |
| C14 | C15 | 1.426945 |
| C15 | H24 | 1.101637 |
| C15 | C16 | 1.387375 |
| C16 | H25 | 1.100748 |
| C16 | C17 | 1.421832 |
| C17 | H22 | 1.100760 |
| C17 | C18 | 1.387681 |
| C18 | H23 | 1.101806 |
| P28 | C29 | 1.863520 |
| P28 | C46 | 1.851770 |
| P28 | C63 | 1.866048 |
| C29 | H42 | 1.114805 |
| C29 | C30 | 1.539675 |
| C29 | C43 | 1.538934 |
| C30 | H40 | 1.110447 |
| C30 | H41 | 1.111421 |
| C30 | C31 | 1.534662 |
| C31 | H32 | 1.110112 |
| C31 | H33 | 1.113217 |
| C31 | C34 | 1.534397 |
| C34 | H35 | 1.110038 |
| C34 | H36 | 1.113581 |
| C34 | C37 | 1.534038 |
| C37 | H38 | 1.113088 |
| C37 | H39 | 1.110186 |
| C37 | C43 | 1.536994 |
| C43 | H44 | 1.111474 |
| C43 | H45 | 1.108834 |
| C46 | C47 | 1.540363 |
| C46 | C59 | 1.537428 |
| C46 | H62 | 1.114180 |
| C47 | H49 | 1.108716 |
| C47 | H48 | 1.111387 |
| C47 | C50 | 1.534577 |
| C50 | H51 | 1.110144 |
| C50 | C52 | 1.534596 |
| C50 | H58 | 1.112464 |
| C52 | H53 | 1.113919 |
| C52 | H54 | 1.110211 |
| C52 | C55 | 1.534371 |
| C55 | H56 | 1.110393 |
| C55 | H57 | 1.112972 |
| C55 | C59 | 1.537012 |
| C59 | H60 | 1.112373 |
| C59 | H61 | 1.109844 |
| C63 | C77 | 1.541025 |
| C63 | C64 | 1.542624 |
| C63 | H76 | 1.114908 |
| C64 | H65 | 1.109435 |
| C64 | H66 | 1.111493 |
| C64 | C67 | 1.533712 |
| C67 | C70 | 1.531491 |
| C67 | H68 | 1.108921 |
| C67 | H69 | 1.114368 |
| C70 | H75 | 1.109956 |
| C70 | C72 | 1.532520 |
| C70 | H71 | 1.111758 |
| C72 | H73 | 1.114191 |
| C72 | H74 | 1.110290 |
| C72 | C77 | 1.535371 |
| C77 | H78 | 1.110890 |
| C77 | H79 | 1.109565 |
Solvation input
| CPCM Dielectric | -0.01394342Eh |
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 | -1883.65832532 | Eh |
| Nuclear Repulsion | 4716.45937818 | Eh |
| Electronic Energy | -6600.11770350 | Eh |
| One Electron Energy | -12020.86541097 | Eh |
| Two Electron Energy | 5420.74770747 | Eh |
| Potential Energy | -3681.61168525 | Eh |
| Kinetic Energy | 1797.95335993 | Eh |
| Virial Ratio | 2.04766807 | |
| MP2 Energy | -1886.65500856 | Eh |
| Dispersion correction | -0.069286137 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.82500 | -7.03509 | 1.78991 |
| y | -100.31490 | 98.70653 | -1.60836 |
| z | 93.03028 | -92.22434 | 0.80594 |
| μ [Debye] | 6.45044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.65832532 | Eh |
| CPCM Dielectric | -0.01394342 | Eh |
| Nuclear Repulsion | 4716.45937818 | Eh |
| MP2 Energy | -1886.65500856 | Eh |
| Dispersion correction | -0.069286137 | Eh |
Report data
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