GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-orcasp 3h_ptbu3_6cn04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5670 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.018229 |
| Pd1 | P27 | 2.312740 |
| Pd1 | O4 | 2.111476 |
| Pd1 | C9 | 2.273925 |
| O2 | H3 | 0.977584 |
| O4 | B7 | 1.509717 |
| O4 | H6 | 0.982131 |
| O5 | B7 | 1.425671 |
| O5 | H25 | 0.973152 |
| B7 | O8 | 1.421957 |
| B7 | C9 | 1.822908 |
| O8 | H26 | 0.971735 |
| C9 | C11 | 1.441443 |
| C9 | C10 | 1.401421 |
| C10 | H21 | 1.102060 |
| C10 | C14 | 1.419975 |
| C11 | H19 | 1.102590 |
| C11 | C12 | 1.384333 |
| C12 | H20 | 1.101552 |
| C12 | C13 | 1.429570 |
| C13 | C14 | 1.444231 |
| C13 | C18 | 1.418885 |
| C14 | C15 | 1.427029 |
| C15 | H23 | 1.100852 |
| C15 | C16 | 1.382706 |
| C16 | H24 | 1.099034 |
| C16 | C17 | 1.432726 |
| C17 | C18 | 1.399440 |
| C17 | C67 | 1.433703 |
| C18 | H22 | 1.100011 |
| P27 | C54 | 1.948716 |
| P27 | C28 | 1.938948 |
| P27 | C41 | 1.947346 |
| C28 | C33 | 1.540657 |
| C28 | C37 | 1.541051 |
| C28 | C29 | 1.541349 |
| C29 | H32 | 1.108126 |
| C29 | H30 | 1.102131 |
| C29 | H31 | 1.110819 |
| C33 | H36 | 1.105053 |
| C33 | H34 | 1.104030 |
| C33 | H35 | 1.111024 |
| C37 | H39 | 1.110409 |
| C37 | H38 | 1.104563 |
| C37 | H40 | 1.108259 |
| C41 | C46 | 1.542013 |
| C41 | C42 | 1.543540 |
| C41 | C50 | 1.540415 |
| C42 | H43 | 1.102786 |
| C42 | H44 | 1.108966 |
| C42 | H45 | 1.101227 |
| C46 | H48 | 1.104803 |
| C46 | H49 | 1.105188 |
| C46 | H47 | 1.110183 |
| C50 | H52 | 1.103055 |
| C50 | H51 | 1.106117 |
| C50 | H53 | 1.111119 |
| C54 | C63 | 1.539325 |
| C54 | C55 | 1.542588 |
| C54 | C59 | 1.545381 |
| C55 | H58 | 1.105978 |
| C55 | H56 | 1.110738 |
| C55 | H57 | 1.107495 |
| C59 | H62 | 1.110935 |
| C59 | H60 | 1.107032 |
| C59 | H61 | 1.104032 |
| C63 | H65 | 1.105187 |
| C63 | H66 | 1.110670 |
| C63 | H64 | 1.106352 |
| C67 | N68 | 1.174557 |
Solvation input
| CPCM Dielectric | -0.01830231Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1744.04500791 | Eh |
| Nuclear Repulsion | 3957.29723703 | Eh |
| Electronic Energy | -5701.34224494 | Eh |
| One Electron Energy | -10315.40264637 | Eh |
| Two Electron Energy | 4614.06040143 | Eh |
| Potential Energy | -3403.05047750 | Eh |
| Kinetic Energy | 1659.00546959 | Eh |
| Virial Ratio | 2.05125935 | |
| MP2 Energy | -1746.76855769 | Eh |
| Dispersion correction | -0.063483557 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.19170 | -29.58740 | -2.39570 |
| y | -120.86571 | 119.42493 | -1.44078 |
| z | -3.46003 | 3.05184 | -0.40819 |
| μ [Debye] | 7.18112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1744.04500791 | Eh |
| CPCM Dielectric | -0.01830231 | Eh |
| Nuclear Repulsion | 3957.29723703 | Eh |
| MP2 Energy | -1746.76855769 | Eh |
| Dispersion correction | -0.063483557 | Eh |
Report data
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