GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-12-ts-rxt-t1 2g-pcy3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1840 |
| 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 | O4 | 2.107316 |
| Pd1 | O2 | 1.983087 |
| Pd1 | P28 | 2.213663 |
| O2 | H3 | 0.980740 |
| O4 | B7 | 1.599927 |
| O4 | H6 | 0.976445 |
| O5 | H26 | 0.974382 |
| O5 | B7 | 1.426721 |
| B7 | C9 | 1.637984 |
| B7 | O8 | 1.466357 |
| O8 | H27 | 0.972806 |
| C9 | C10 | 1.401149 |
| C9 | C11 | 1.433822 |
| C10 | C14 | 1.431221 |
| C10 | H21 | 1.103772 |
| C11 | C12 | 1.385770 |
| C11 | H19 | 1.102733 |
| C12 | H20 | 1.102512 |
| C12 | C13 | 1.429437 |
| C13 | C18 | 1.424541 |
| C13 | C14 | 1.441355 |
| C14 | C15 | 1.425413 |
| C15 | C16 | 1.390056 |
| C15 | H24 | 1.101330 |
| C16 | H25 | 1.100706 |
| C16 | C17 | 1.420053 |
| C17 | H22 | 1.100628 |
| C17 | C18 | 1.389397 |
| C18 | H23 | 1.101668 |
| P28 | C29 | 1.854389 |
| P28 | C63 | 1.867868 |
| P28 | C46 | 1.862366 |
| C29 | C30 | 1.539077 |
| C29 | H42 | 1.115168 |
| C29 | C43 | 1.537849 |
| C30 | C31 | 1.534322 |
| C30 | H40 | 1.109235 |
| C30 | H41 | 1.112456 |
| C31 | H33 | 1.112251 |
| C31 | C34 | 1.534051 |
| C31 | H32 | 1.110035 |
| C34 | C37 | 1.534204 |
| C34 | H35 | 1.110174 |
| C34 | H36 | 1.113895 |
| C37 | H38 | 1.112954 |
| C37 | H39 | 1.110382 |
| C37 | C43 | 1.537682 |
| C43 | H45 | 1.109493 |
| C43 | H44 | 1.111310 |
| C46 | C47 | 1.541472 |
| C46 | H62 | 1.113986 |
| C46 | C59 | 1.539132 |
| C47 | H48 | 1.110117 |
| C47 | H49 | 1.107931 |
| C47 | C50 | 1.534419 |
| C50 | H58 | 1.113248 |
| C50 | C52 | 1.534218 |
| C50 | H51 | 1.109799 |
| C52 | C55 | 1.534052 |
| C52 | H54 | 1.110126 |
| C52 | H53 | 1.113596 |
| C55 | H57 | 1.113355 |
| C55 | H56 | 1.110321 |
| C55 | C59 | 1.536902 |
| C59 | H60 | 1.111542 |
| C59 | H61 | 1.110213 |
| C63 | H76 | 1.114446 |
| C63 | C77 | 1.540487 |
| C63 | C64 | 1.542067 |
| C64 | H65 | 1.108938 |
| C64 | H66 | 1.112426 |
| C64 | C67 | 1.534341 |
| C67 | C70 | 1.532393 |
| C67 | H68 | 1.109928 |
| C67 | H69 | 1.113654 |
| C70 | H71 | 1.111225 |
| C70 | H75 | 1.110069 |
| C70 | C72 | 1.532432 |
| C72 | H74 | 1.110188 |
| C72 | C77 | 1.535192 |
| C72 | H73 | 1.113562 |
| C77 | H79 | 1.109962 |
| C77 | H78 | 1.113812 |
Solvation input
| CPCM Dielectric | -0.01593572Eh |
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 | -1883.63706407 | Eh |
| Nuclear Repulsion | 4791.09320419 | Eh |
| Electronic Energy | -6674.73026826 | Eh |
| One Electron Energy | -12169.21710964 | Eh |
| Two Electron Energy | 5494.48684138 | Eh |
| Potential Energy | -3681.64764561 | Eh |
| Kinetic Energy | 1798.01058154 | Eh |
| Virial Ratio | 2.04762290 | |
| MP2 Energy | -1886.63933159 | Eh |
| Dispersion correction | -0.071344234 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -87.62744 | 84.89253 | -2.73491 |
| y | 61.63641 | -59.91604 | 1.72037 |
| z | -48.58481 | 47.55361 | -1.03120 |
| μ [Debye] | 8.62069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.63706407 | Eh |
| CPCM Dielectric | -0.01593572 | Eh |
| Nuclear Repulsion | 4791.09320419 | Eh |
| MP2 Energy | -1886.63933159 | Eh |
| Dispersion correction | -0.071344234 | Eh |
Report data
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