GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-01-rxt/3g-ptbu2cy-01-rxt-orcasp 3g-ptbu2cy-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4718 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.172020 |
| Pd1 | O8 | 2.116395 |
| Pd1 | O2 | 1.987550 |
| Pd1 | P28 | 2.249471 |
| O2 | H3 | 0.979679 |
| O4 | B7 | 1.536737 |
| O4 | H6 | 0.976943 |
| O5 | B7 | 1.428354 |
| O5 | H26 | 0.970985 |
| B7 | C9 | 1.609511 |
| B7 | O8 | 1.571719 |
| O8 | H27 | 0.979096 |
| C9 | C11 | 1.430410 |
| C9 | C10 | 1.393637 |
| C10 | H21 | 1.102273 |
| C10 | C14 | 1.425532 |
| C11 | H19 | 1.103170 |
| C11 | C12 | 1.386696 |
| C12 | H20 | 1.102109 |
| C12 | C13 | 1.426092 |
| C13 | C18 | 1.426073 |
| C13 | C14 | 1.443536 |
| C14 | C15 | 1.426676 |
| C15 | H24 | 1.101751 |
| C15 | C16 | 1.387247 |
| C16 | H25 | 1.100819 |
| C16 | C17 | 1.422054 |
| C17 | C18 | 1.387516 |
| C17 | H22 | 1.100811 |
| C18 | H23 | 1.101761 |
| P28 | C29 | 1.913735 |
| P28 | C42 | 1.911776 |
| P28 | C55 | 1.882630 |
| C29 | C34 | 1.542438 |
| C29 | C30 | 1.542727 |
| C29 | C38 | 1.538926 |
| C30 | H33 | 1.110129 |
| C30 | H32 | 1.109313 |
| C30 | H31 | 1.106542 |
| C34 | H35 | 1.110794 |
| C34 | H37 | 1.103736 |
| C34 | H36 | 1.107675 |
| C38 | H41 | 1.111016 |
| C38 | H39 | 1.105971 |
| C38 | H40 | 1.106273 |
| C42 | C51 | 1.538302 |
| C42 | C47 | 1.544454 |
| C42 | C43 | 1.540303 |
| C43 | H44 | 1.110967 |
| C43 | H45 | 1.107778 |
| C43 | H46 | 1.106631 |
| C47 | H50 | 1.110861 |
| C47 | H48 | 1.106290 |
| C47 | H49 | 1.104957 |
| C51 | H53 | 1.106739 |
| C51 | H52 | 1.110853 |
| C51 | H54 | 1.106628 |
| C55 | H71 | 1.112650 |
| C55 | C56 | 1.541496 |
| C55 | C68 | 1.543190 |
| C56 | H58 | 1.109150 |
| C56 | H57 | 1.107069 |
| C56 | C59 | 1.538166 |
| C59 | H60 | 1.110503 |
| C59 | H67 | 1.113484 |
| C59 | C61 | 1.532987 |
| C61 | H62 | 1.113745 |
| C61 | C64 | 1.532318 |
| C61 | H63 | 1.110292 |
| C64 | C68 | 1.533455 |
| C64 | H66 | 1.112134 |
| C64 | H65 | 1.109247 |
| C68 | H69 | 1.111485 |
| C68 | H70 | 1.107496 |
Solvation input
| CPCM Dielectric | -0.01444268Eh |
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 | -1729.27672652 | Eh |
| Nuclear Repulsion | 4040.55755212 | Eh |
| Electronic Energy | -5769.83427864 | Eh |
| One Electron Energy | -10463.76940271 | Eh |
| Two Electron Energy | 4693.93512407 | Eh |
| Potential Energy | -3373.48848795 | Eh |
| Kinetic Energy | 1644.21176143 | Eh |
| Virial Ratio | 2.05173602 | |
| MP2 Energy | -1731.98811942 | Eh |
| Dispersion correction | -0.063916850 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.56705 | -7.68930 | 1.87775 |
| y | -139.64868 | 138.31875 | -1.32993 |
| z | 4.84607 | -3.83029 | 1.01578 |
| μ [Debye] | 6.39325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.27672652 | Eh |
| CPCM Dielectric | -0.01444268 | Eh |
| Nuclear Repulsion | 4040.55755212 | Eh |
| MP2 Energy | -1731.98811942 | Eh |
| Dispersion correction | -0.063916850 | Eh |
Report data
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