GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-04-ts-c1-c2/3f-pcy2tbu-04-ts-c1-c2-orcasp 3f-pcy2tbu-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4766 |
| 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 | O4 | 2.126693 |
| Pd1 | O2 | 2.017893 |
| Pd1 | C9 | 2.233917 |
| Pd1 | P28 | 2.259104 |
| O2 | H3 | 0.979750 |
| O4 | H6 | 0.979636 |
| O4 | B7 | 1.518695 |
| O5 | B7 | 1.423746 |
| O5 | H26 | 0.971547 |
| B7 | O8 | 1.430385 |
| B7 | C9 | 1.815719 |
| O8 | H27 | 0.973423 |
| C9 | C11 | 1.437808 |
| C9 | C10 | 1.407713 |
| C10 | C14 | 1.424696 |
| C10 | H21 | 1.104289 |
| C11 | C12 | 1.382477 |
| C11 | H19 | 1.100244 |
| C12 | H20 | 1.102051 |
| C12 | C13 | 1.429887 |
| C13 | C14 | 1.444002 |
| C13 | C18 | 1.423234 |
| C14 | C15 | 1.426222 |
| C15 | H24 | 1.101513 |
| C15 | C16 | 1.387093 |
| C16 | C17 | 1.421379 |
| C16 | H25 | 1.100490 |
| C17 | H22 | 1.100706 |
| C17 | C18 | 1.388878 |
| C18 | H23 | 1.101305 |
| P28 | C29 | 1.875553 |
| P28 | C63 | 1.922871 |
| P28 | C46 | 1.876604 |
| C29 | C43 | 1.543316 |
| C29 | H42 | 1.114625 |
| C29 | C30 | 1.542804 |
| C30 | H40 | 1.106887 |
| C30 | C31 | 1.535413 |
| C30 | H41 | 1.109720 |
| C31 | C34 | 1.531487 |
| C31 | H32 | 1.110303 |
| C31 | H33 | 1.114508 |
| C34 | H35 | 1.110490 |
| C34 | C37 | 1.531743 |
| C34 | H36 | 1.112292 |
| C37 | H38 | 1.114632 |
| C37 | H39 | 1.110513 |
| C37 | C43 | 1.534140 |
| C43 | H45 | 1.107255 |
| C43 | H44 | 1.109356 |
| C46 | H59 | 1.112131 |
| C46 | C47 | 1.539367 |
| C46 | C60 | 1.544182 |
| C47 | C50 | 1.537319 |
| C47 | H49 | 1.112008 |
| C47 | H48 | 1.108814 |
| C50 | H51 | 1.110458 |
| C50 | C53 | 1.533277 |
| C50 | H52 | 1.113558 |
| C53 | C55 | 1.533635 |
| C53 | H58 | 1.110327 |
| C53 | H54 | 1.113480 |
| C55 | C60 | 1.534289 |
| C55 | H57 | 1.109884 |
| C55 | H56 | 1.114127 |
| C60 | H61 | 1.109310 |
| C60 | H62 | 1.110085 |
| C63 | C64 | 1.541910 |
| C63 | C68 | 1.539844 |
| C63 | C72 | 1.536500 |
| C64 | H67 | 1.110924 |
| C64 | H65 | 1.106969 |
| C64 | H66 | 1.106766 |
| C68 | H70 | 1.105745 |
| C68 | H71 | 1.110882 |
| C68 | H69 | 1.107171 |
| C72 | H73 | 1.107761 |
| C72 | H75 | 1.110250 |
| C72 | H74 | 1.103204 |
Solvation input
| CPCM Dielectric | -0.01416549Eh |
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 | -1806.43679570 | Eh |
| Nuclear Repulsion | 4422.60129840 | Eh |
| Electronic Energy | -6229.03809410 | Eh |
| One Electron Energy | -11330.25015944 | Eh |
| Two Electron Energy | 5101.21206534 | Eh |
| Potential Energy | -3527.54776777 | Eh |
| Kinetic Energy | 1721.11097207 | Eh |
| Virial Ratio | 2.04957602 | |
| MP2 Energy | -1809.30084676 | Eh |
| Dispersion correction | -0.068114452 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 124.66847 | -122.02503 | 2.64344 |
| y | 3.83402 | -2.39271 | 1.44131 |
| z | -34.96044 | 34.91466 | -0.04578 |
| μ [Debye] | 7.65383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.4367957 | Eh |
| CPCM Dielectric | -0.01416549 | Eh |
| Nuclear Repulsion | 4422.6012984 | Eh |
| MP2 Energy | -1809.30084676 | Eh |
| Dispersion correction | -0.068114452 | Eh |
Report data
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