GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-52-cs-ref 3k-tbujohnphos-52-cs-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1005 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H37O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.977574 |
| Pd1 | P20 | 2.329237 |
| Pd1 | O4 | 2.024808 |
| Pd1 | O6 | 2.235396 |
| O2 | H3 | 0.986666 |
| O4 | H5 | 0.978706 |
| O6 | C17 | 1.450316 |
| O6 | C7 | 1.455023 |
| C7 | H8 | 1.111069 |
| C7 | C10 | 1.521700 |
| C7 | H9 | 1.105909 |
| C10 | H16 | 1.120016 |
| C10 | O11 | 1.417379 |
| C10 | H15 | 1.109077 |
| O11 | C12 | 1.417837 |
| C12 | H13 | 1.109048 |
| C12 | H14 | 1.119792 |
| C12 | C17 | 1.519296 |
| C17 | H18 | 1.110723 |
| C17 | H19 | 1.102801 |
| P20 | C55 | 1.930108 |
| P20 | C34 | 1.871364 |
| P20 | C21 | 1.943911 |
| C21 | C30 | 1.545369 |
| C21 | C26 | 1.541089 |
| C21 | C22 | 1.538857 |
| C22 | H24 | 1.111333 |
| C22 | H25 | 1.106071 |
| C22 | H23 | 1.106028 |
| C26 | H28 | 1.111292 |
| C26 | H27 | 1.107056 |
| C26 | H29 | 1.107170 |
| C30 | H33 | 1.105970 |
| C30 | H32 | 1.108452 |
| C30 | H31 | 1.110945 |
| C34 | C35 | 1.415960 |
| C34 | C43 | 1.432889 |
| C35 | H36 | 1.094728 |
| C35 | C37 | 1.398301 |
| C37 | H38 | 1.100306 |
| C37 | C39 | 1.400138 |
| C39 | C41 | 1.395900 |
| C39 | H40 | 1.100486 |
| C41 | H42 | 1.099569 |
| C41 | C43 | 1.420860 |
| C43 | C44 | 1.492485 |
| C44 | C45 | 1.419200 |
| C44 | C53 | 1.412896 |
| C45 | C47 | 1.401180 |
| C45 | H46 | 1.100562 |
| C47 | C49 | 1.405815 |
| C47 | H48 | 1.100655 |
| C49 | H50 | 1.100633 |
| C49 | C51 | 1.400756 |
| C51 | C53 | 1.406577 |
| C51 | H52 | 1.100672 |
| C53 | H54 | 1.093544 |
| C55 | C64 | 1.539847 |
| C55 | C60 | 1.540433 |
| C55 | C56 | 1.537454 |
| C56 | H57 | 1.104418 |
| C56 | H59 | 1.111038 |
| C56 | H58 | 1.106718 |
| C60 | H62 | 1.107196 |
| C60 | H61 | 1.109197 |
| C60 | H63 | 1.110895 |
| C64 | H65 | 1.107719 |
| C64 | H67 | 1.110994 |
| C64 | H66 | 1.108923 |
Solvation input
| CPCM Dielectric | -0.01583250Eh |
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 | -1702.50460656 | Eh |
| Nuclear Repulsion | 3928.90100756 | Eh |
| Electronic Energy | -5631.40561412 | Eh |
| One Electron Energy | -10204.72889752 | Eh |
| Two Electron Energy | 4573.32328340 | Eh |
| Potential Energy | -3320.06561765 | Eh |
| Kinetic Energy | 1617.56101109 | Eh |
| Virial Ratio | 2.05251338 | |
| MP2 Energy | -1705.15949743 | Eh |
| Dispersion correction | -0.062998043 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.36884 | 18.58973 | -0.77911 |
| y | -48.50490 | 47.76004 | -0.74486 |
| z | -91.72875 | 88.70380 | -3.02496 |
| μ [Debye] | 8.16238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.50460656 | Eh |
| CPCM Dielectric | -0.0158325 | Eh |
| Nuclear Repulsion | 3928.90100756 | Eh |
| MP2 Energy | -1705.15949743 | Eh |
| Dispersion correction | -0.062998043 | Eh |
Report data
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