GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome19-t3/3h-ptbu3-6ome19-t3-orcasp 3h_ptbu3_6ome19_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5566 |
| 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 | 2.011791 |
| Pd1 | O4 | 2.213570 |
| Pd1 | O2 | 1.983676 |
| Pd1 | P23 | 2.451193 |
| O2 | H3 | 0.977234 |
| O4 | H5 | 0.977873 |
| O4 | H6 | 0.990864 |
| C7 | C9 | 1.433741 |
| C7 | C8 | 1.398658 |
| C8 | H19 | 1.105713 |
| C8 | C12 | 1.431934 |
| C9 | H17 | 1.101406 |
| C9 | C10 | 1.386436 |
| C10 | H18 | 1.102236 |
| C10 | C11 | 1.429509 |
| C11 | C16 | 1.418278 |
| C11 | C12 | 1.443301 |
| C12 | C13 | 1.421692 |
| C13 | C14 | 1.389192 |
| C13 | H21 | 1.101725 |
| C14 | H22 | 1.098269 |
| C14 | C15 | 1.426110 |
| C15 | O63 | 1.364965 |
| C15 | C16 | 1.395642 |
| C16 | H20 | 1.100110 |
| P23 | C24 | 1.938171 |
| P23 | C37 | 1.943983 |
| P23 | C50 | 1.944163 |
| C24 | C33 | 1.538644 |
| C24 | C25 | 1.543356 |
| C24 | C29 | 1.547014 |
| C25 | H28 | 1.106122 |
| C25 | H27 | 1.110997 |
| C25 | H26 | 1.108780 |
| C29 | H32 | 1.111604 |
| C29 | H31 | 1.102590 |
| C29 | H30 | 1.108695 |
| C33 | H36 | 1.105330 |
| C33 | H34 | 1.106741 |
| C33 | H35 | 1.111422 |
| C37 | C46 | 1.537561 |
| C37 | C42 | 1.542394 |
| C37 | C38 | 1.546187 |
| C38 | H40 | 1.111488 |
| C38 | H41 | 1.109888 |
| C38 | H39 | 1.102833 |
| C42 | H45 | 1.105988 |
| C42 | H44 | 1.111065 |
| C42 | H43 | 1.106804 |
| C46 | H47 | 1.105762 |
| C46 | H48 | 1.111657 |
| C46 | H49 | 1.105739 |
| C50 | C59 | 1.538943 |
| C50 | C55 | 1.543802 |
| C50 | C51 | 1.540949 |
| C51 | H52 | 1.104667 |
| C51 | H54 | 1.108174 |
| C51 | H53 | 1.111218 |
| C55 | H57 | 1.103665 |
| C55 | H58 | 1.110973 |
| C55 | H56 | 1.110546 |
| C59 | H60 | 1.105006 |
| C59 | H62 | 1.111813 |
| C59 | H61 | 1.105763 |
| O63 | C64 | 1.412789 |
| C64 | H67 | 1.106134 |
| C64 | H66 | 1.113884 |
| C64 | H65 | 1.113789 |
Solvation input
| CPCM Dielectric | -0.01496658Eh |
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 | -1590.64323164 | Eh |
| Nuclear Repulsion | 3284.33175609 | Eh |
| Electronic Energy | -4874.97498774 | Eh |
| One Electron Energy | -8764.09503856 | Eh |
| Two Electron Energy | 3889.12005082 | Eh |
| Potential Energy | -3096.68222547 | Eh |
| Kinetic Energy | 1506.03899382 | Eh |
| Virial Ratio | 2.05617666 | |
| MP2 Energy | -1593.14367069 | Eh |
| Dispersion correction | -0.056457607 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.31597 | -11.08483 | 1.23113 |
| y | 19.41684 | -19.07846 | 0.33838 |
| z | 17.57946 | -15.15052 | 2.42894 |
| μ [Debye] | 6.97488 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.64323164 | Eh |
| CPCM Dielectric | -0.01496658 | Eh |
| Nuclear Repulsion | 3284.33175609 | Eh |
| MP2 Energy | -1593.14367069 | Eh |
| Dispersion correction | -0.056457607 | Eh |
Report data
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