GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-13-t1/3f-pcy2tbu-13-t1-orcasp 3f-pcy2tbu-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4748 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.314112 |
| Pd1 | O4 | 2.090551 |
| Pd1 | C10 | 2.350038 |
| Pd1 | O2 | 2.000927 |
| Pd1 | P28 | 2.286263 |
| O2 | H3 | 0.978655 |
| O4 | H6 | 0.976977 |
| O4 | B7 | 1.605027 |
| O5 | B7 | 1.433396 |
| O5 | H27 | 0.971149 |
| B7 | C9 | 1.645753 |
| B7 | O8 | 1.449904 |
| O8 | H26 | 0.972735 |
| C9 | C11 | 1.440506 |
| C9 | C10 | 1.419554 |
| C10 | C14 | 1.441595 |
| C10 | H21 | 1.104377 |
| C11 | H19 | 1.100884 |
| C11 | C12 | 1.378242 |
| C12 | H20 | 1.102057 |
| C12 | C13 | 1.434897 |
| C13 | C14 | 1.438541 |
| C13 | C18 | 1.422281 |
| C14 | C15 | 1.421145 |
| C15 | H24 | 1.101631 |
| C15 | C16 | 1.391573 |
| C16 | H25 | 1.100586 |
| C16 | C17 | 1.417621 |
| C17 | C18 | 1.390429 |
| C17 | H22 | 1.100548 |
| C18 | H23 | 1.101282 |
| P28 | C63 | 1.918346 |
| P28 | C29 | 1.874356 |
| P28 | C46 | 1.865977 |
| C29 | C43 | 1.545857 |
| C29 | H42 | 1.113468 |
| C29 | C30 | 1.544993 |
| C30 | H41 | 1.113986 |
| C30 | H40 | 1.107222 |
| C30 | C31 | 1.535009 |
| C31 | H32 | 1.109775 |
| C31 | C34 | 1.531303 |
| C31 | H33 | 1.113662 |
| C34 | H35 | 1.109919 |
| C34 | H36 | 1.114023 |
| C34 | C37 | 1.531528 |
| C37 | C43 | 1.534682 |
| C37 | H39 | 1.109899 |
| C37 | H38 | 1.113622 |
| C43 | H44 | 1.110589 |
| C43 | H45 | 1.107729 |
| C46 | C47 | 1.539188 |
| C46 | C60 | 1.543876 |
| C46 | H59 | 1.110825 |
| C47 | H48 | 1.109426 |
| C47 | C50 | 1.537019 |
| C47 | H49 | 1.112423 |
| C50 | H51 | 1.110473 |
| C50 | H52 | 1.113189 |
| C50 | C53 | 1.533299 |
| C53 | H58 | 1.110274 |
| C53 | H54 | 1.113771 |
| C53 | C55 | 1.534029 |
| C55 | C60 | 1.534148 |
| C55 | H57 | 1.109980 |
| C55 | H56 | 1.113137 |
| C60 | H61 | 1.109036 |
| C60 | H62 | 1.108204 |
| C63 | C72 | 1.538944 |
| C63 | C68 | 1.540505 |
| C63 | C64 | 1.542201 |
| C64 | H66 | 1.108055 |
| C64 | H65 | 1.107405 |
| C64 | H67 | 1.110943 |
| C68 | H69 | 1.108173 |
| C68 | H70 | 1.110670 |
| C68 | H71 | 1.108058 |
| C72 | H75 | 1.108003 |
| C72 | H73 | 1.106786 |
| C72 | H74 | 1.110692 |
Solvation input
| CPCM Dielectric | -0.01432401Eh |
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 | -1806.45752321 | Eh |
| Nuclear Repulsion | 4415.71664488 | Eh |
| Electronic Energy | -6222.17416809 | Eh |
| One Electron Energy | -11316.85934219 | Eh |
| Two Electron Energy | 5094.68517410 | Eh |
| Potential Energy | -3527.53874943 | Eh |
| Kinetic Energy | 1721.08122623 | Eh |
| Virial Ratio | 2.04960620 | |
| MP2 Energy | -1809.31857438 | Eh |
| Dispersion correction | -0.066924491 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 77.49869 | -76.32829 | 1.17040 |
| y | -27.56618 | 25.61388 | -1.95230 |
| z | 35.42006 | -35.59948 | -0.17942 |
| μ [Debye] | 5.80370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.45752321 | Eh |
| CPCM Dielectric | -0.01432401 | Eh |
| Nuclear Repulsion | 4415.71664488 | Eh |
| MP2 Energy | -1809.31857438 | Eh |
| Dispersion correction | -0.066924491 | Eh |
Report data
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