GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-20-ts-t3-t4/3h-ptbu3-20-ts-t3-t4-orcasp 3h-ptbu3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4626 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.931889 |
| Pd1 | O4 | 2.141809 |
| Pd1 | O2 | 1.987602 |
| Pd1 | C7 | 2.198622 |
| Pd1 | P24 | 2.339228 |
| O2 | H3 | 0.977956 |
| O4 | H5 | 1.293598 |
| O4 | H6 | 0.977621 |
| H5 | C7 | 1.371115 |
| C7 | C9 | 1.434485 |
| C7 | C8 | 1.399630 |
| C8 | H19 | 1.103492 |
| C8 | C12 | 1.425034 |
| C9 | H17 | 1.101656 |
| C9 | C10 | 1.384887 |
| C10 | C11 | 1.428566 |
| C10 | H18 | 1.101858 |
| C11 | C16 | 1.424913 |
| C11 | C12 | 1.444529 |
| C12 | C13 | 1.426647 |
| C13 | C14 | 1.386638 |
| C13 | H22 | 1.101454 |
| C14 | H23 | 1.100555 |
| C14 | C15 | 1.421699 |
| C15 | H20 | 1.100715 |
| C15 | C16 | 1.387826 |
| C16 | H21 | 1.101333 |
| P24 | C38 | 1.940532 |
| P24 | C25 | 1.937231 |
| P24 | C51 | 1.941954 |
| C25 | C34 | 1.539425 |
| C25 | C30 | 1.543144 |
| C25 | C26 | 1.546624 |
| C26 | H29 | 1.108851 |
| C26 | H28 | 1.102398 |
| C26 | H27 | 1.111373 |
| C30 | H32 | 1.105849 |
| C30 | H33 | 1.110766 |
| C30 | H31 | 1.107902 |
| C34 | H37 | 1.106670 |
| C34 | H35 | 1.104943 |
| C34 | H36 | 1.111188 |
| C38 | C47 | 1.539572 |
| C38 | C39 | 1.540561 |
| C38 | C43 | 1.542371 |
| C39 | H40 | 1.110791 |
| C39 | H42 | 1.104691 |
| C39 | H41 | 1.108006 |
| C43 | H45 | 1.110994 |
| C43 | H46 | 1.102603 |
| C43 | H44 | 1.108467 |
| C47 | H48 | 1.105465 |
| C47 | H49 | 1.111404 |
| C47 | H50 | 1.104865 |
| C51 | C56 | 1.542624 |
| C51 | C52 | 1.546218 |
| C51 | C60 | 1.538147 |
| C52 | H53 | 1.102860 |
| C52 | H54 | 1.111193 |
| C52 | H55 | 1.108906 |
| C56 | H59 | 1.110919 |
| C56 | H58 | 1.106104 |
| C56 | H57 | 1.108409 |
| C60 | H61 | 1.105772 |
| C60 | H62 | 1.111241 |
| C60 | H63 | 1.106010 |
Solvation input
| CPCM Dielectric | -0.01284170Eh |
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 | -1476.37987402 | Eh |
| Nuclear Repulsion | 3016.06313943 | Eh |
| Electronic Energy | -4492.44301346 | Eh |
| One Electron Energy | -8072.19244035 | Eh |
| Two Electron Energy | 3579.74942689 | Eh |
| Potential Energy | -2868.52336406 | Eh |
| Kinetic Energy | 1392.14349003 | Eh |
| Virial Ratio | 2.06050841 | |
| MP2 Energy | -1478.70205411 | Eh |
| Dispersion correction | -0.054231953 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.32910 | -38.02472 | 1.30438 |
| y | 2.98009 | -2.10228 | 0.87781 |
| z | -29.52346 | 29.44269 | -0.08077 |
| μ [Debye] | 4.00160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1476.37987402 | Eh |
| CPCM Dielectric | -0.0128417 | Eh |
| Nuclear Repulsion | 3016.06313943 | Eh |
| MP2 Energy | -1478.70205411 | Eh |
| Dispersion correction | -0.054231953 | Eh |
Report data
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