GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome10-ts-c3-c4/3h-ptbu3-6ome10-ts-c3-c4-orcasp 3h_ptbu3_6ome10_ts_c3_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5584 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H39O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.259058 |
| Pd1 | O4 | 2.118331 |
| Pd1 | P23 | 2.322085 |
| Pd1 | O2 | 2.013402 |
| O2 | H3 | 0.980641 |
| O4 | H5 | 0.980223 |
| H6 | C7 | 1.301460 |
| C7 | C9 | 1.433446 |
| C7 | C8 | 1.403078 |
| C8 | H19 | 1.103579 |
| C8 | C12 | 1.420249 |
| C9 | C10 | 1.385237 |
| C9 | H17 | 1.101629 |
| C10 | C11 | 1.429075 |
| C10 | H18 | 1.101874 |
| C11 | C12 | 1.443924 |
| C11 | C16 | 1.423902 |
| C12 | C13 | 1.429085 |
| C13 | H21 | 1.101221 |
| C13 | C14 | 1.379566 |
| C14 | H22 | 1.099519 |
| C14 | C15 | 1.430046 |
| C15 | O63 | 1.357749 |
| C15 | C16 | 1.395314 |
| C16 | H20 | 1.098418 |
| P23 | C50 | 1.933382 |
| P23 | C24 | 1.956582 |
| P23 | C37 | 1.952013 |
| C24 | C29 | 1.543387 |
| C24 | C25 | 1.545247 |
| C24 | C33 | 1.539303 |
| C25 | H26 | 1.106469 |
| C25 | H28 | 1.104499 |
| C25 | H27 | 1.111243 |
| C29 | H30 | 1.111347 |
| C29 | H31 | 1.107461 |
| C29 | H32 | 1.105576 |
| C33 | H35 | 1.105306 |
| C33 | H34 | 1.110866 |
| C33 | H36 | 1.106775 |
| C37 | C46 | 1.540537 |
| C37 | C42 | 1.539245 |
| C37 | C38 | 1.542512 |
| C38 | H41 | 1.110509 |
| C38 | H40 | 1.104637 |
| C38 | H39 | 1.107703 |
| C42 | H44 | 1.110163 |
| C42 | H45 | 1.102089 |
| C42 | H43 | 1.097276 |
| C46 | H47 | 1.101823 |
| C46 | H49 | 1.111320 |
| C46 | H48 | 1.106621 |
| C50 | C59 | 1.539511 |
| C50 | C51 | 1.542294 |
| C50 | C55 | 1.541027 |
| C51 | H54 | 1.111245 |
| C51 | H52 | 1.107015 |
| C51 | H53 | 1.101543 |
| C55 | H57 | 1.105537 |
| C55 | H58 | 1.110550 |
| C55 | H56 | 1.108524 |
| C59 | H60 | 1.105149 |
| C59 | H61 | 1.104799 |
| C59 | H62 | 1.111291 |
| O63 | C64 | 1.415941 |
| C64 | H66 | 1.105489 |
| C64 | H65 | 1.113043 |
| C64 | H67 | 1.112944 |
Solvation input
| CPCM Dielectric | -0.01428414Eh |
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 | -1590.60167165 | Eh |
| Nuclear Repulsion | 3426.49847036 | Eh |
| Electronic Energy | -5017.10014201 | Eh |
| One Electron Energy | -9047.29034843 | Eh |
| Two Electron Energy | 4030.19020642 | Eh |
| Potential Energy | -3096.60364431 | Eh |
| Kinetic Energy | 1506.00197266 | Eh |
| Virial Ratio | 2.05617503 | |
| MP2 Energy | -1593.11166016 | Eh |
| Dispersion correction | -0.058352426 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.23137 | -14.83679 | 0.39459 |
| y | -116.32710 | 113.96461 | -2.36249 |
| z | 84.72345 | -82.65689 | 2.06656 |
| μ [Debye] | 8.04096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.60167165 | Eh |
| CPCM Dielectric | -0.01428414 | Eh |
| Nuclear Repulsion | 3426.49847036 | Eh |
| MP2 Energy | -1593.11166016 | Eh |
| Dispersion correction | -0.058352426 | Eh |
Report data
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