GENERAL INFO
| Title: | /9g-pet3/9g-pet3-43-t3-lig 9g-pet3-43-t3-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/308 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P23 | 2.352449 |
| Pd1 | O4 | 2.182187 |
| Pd1 | O2 | 1.989112 |
| Pd1 | C6 | 2.028523 |
| O2 | H3 | 0.977414 |
| O4 | H5 | 1.026424 |
| O4 | H67 | 0.980271 |
| C6 | C7 | 1.397075 |
| C6 | C8 | 1.433715 |
| C7 | C11 | 1.428387 |
| C7 | H18 | 1.103758 |
| C8 | C9 | 1.389107 |
| C8 | H16 | 1.106695 |
| C9 | H17 | 1.102521 |
| C9 | C10 | 1.425652 |
| C10 | C15 | 1.425747 |
| C10 | C11 | 1.444211 |
| C11 | C12 | 1.427370 |
| C12 | H21 | 1.101740 |
| C12 | C13 | 1.387225 |
| C13 | H22 | 1.100922 |
| C13 | C14 | 1.422104 |
| C14 | H19 | 1.100671 |
| C14 | C15 | 1.387505 |
| C15 | H20 | 1.101821 |
| P23 | C24 | 1.857372 |
| P23 | C29 | 1.856969 |
| P23 | C34 | 1.851218 |
| C24 | C25 | 1.532169 |
| C24 | H62 | 1.110819 |
| C24 | H61 | 1.111997 |
| C25 | H27 | 1.109860 |
| C25 | H28 | 1.108906 |
| C25 | H26 | 1.108556 |
| C29 | H66 | 1.111513 |
| C29 | H65 | 1.110388 |
| C29 | C30 | 1.530105 |
| C30 | H31 | 1.109072 |
| C30 | H33 | 1.109152 |
| C30 | H32 | 1.109129 |
| C34 | C35 | 1.527591 |
| C34 | H63 | 1.110249 |
| C34 | H64 | 1.110701 |
| C35 | H37 | 1.109724 |
| C35 | H36 | 1.109422 |
| C35 | H38 | 1.108811 |
| P39 | C50 | 1.861987 |
| P39 | C40 | 1.861662 |
| P39 | C45 | 1.869646 |
| C40 | C41 | 1.528944 |
| C40 | H60 | 1.112199 |
| C40 | H59 | 1.110367 |
| C41 | H42 | 1.109467 |
| C41 | H43 | 1.108916 |
| C41 | H44 | 1.108892 |
| C45 | H55 | 1.112365 |
| C45 | H56 | 1.111655 |
| C45 | C46 | 1.530737 |
| C46 | H48 | 1.109513 |
| C46 | H47 | 1.109327 |
| C46 | H49 | 1.108491 |
| C50 | H58 | 1.112239 |
| C50 | H57 | 1.109031 |
| C50 | C51 | 1.528494 |
| C51 | H53 | 1.110237 |
| C51 | H54 | 1.108918 |
| C51 | H52 | 1.111170 |
Solvation input
| CPCM Dielectric | -0.01364334Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1819.31382666 | Eh |
| Nuclear Repulsion | 3394.25643928 | Eh |
| Electronic Energy | -5213.57026594 | Eh |
| One Electron Energy | -9303.42208238 | Eh |
| Two Electron Energy | 4089.85181644 | Eh |
| Potential Energy | -3554.01375060 | Eh |
| Kinetic Energy | 1734.69992393 | Eh |
| Virial Ratio | 2.04877726 | |
| MP2 Energy | -1821.71016578 | Eh |
| Dispersion correction | -0.056401197 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.14845 | -31.40595 | -1.25749 |
| y | 86.99746 | -85.59508 | 1.40238 |
| z | -29.83926 | 28.05358 | -1.78568 |
| μ [Debye] | 6.59723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.31382666 | Eh |
| CPCM Dielectric | -0.01364334 | Eh |
| Nuclear Repulsion | 3394.25643928 | Eh |
| MP2 Energy | -1821.71016578 | Eh |
| Dispersion correction | -0.056401197 | Eh |
Report data
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