GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-53-ts-ref 2j-ptbu3-53-ts-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1610 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H37O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.266905 |
| Pd1 | O2 | 2.006932 |
| Pd1 | O4 | 2.024502 |
| Pd1 | P20 | 2.266210 |
| O2 | H3 | 0.976724 |
| O4 | H5 | 0.976486 |
| O6 | C17 | 1.440768 |
| O6 | C7 | 1.442739 |
| C7 | H16 | 1.113851 |
| C7 | H15 | 1.109519 |
| C7 | C8 | 1.519976 |
| C8 | O10 | 1.420718 |
| C8 | H14 | 1.109278 |
| C8 | H9 | 1.119865 |
| O10 | C11 | 1.420407 |
| C11 | C17 | 1.522137 |
| C11 | H13 | 1.109369 |
| C11 | H12 | 1.118055 |
| C17 | H19 | 1.113717 |
| C17 | H18 | 1.106225 |
| P20 | C34 | 1.952739 |
| P20 | C21 | 1.937859 |
| P20 | C47 | 1.951051 |
| C21 | C26 | 1.540258 |
| C21 | C30 | 1.540586 |
| C21 | C22 | 1.541135 |
| C22 | H25 | 1.108182 |
| C22 | H23 | 1.110893 |
| C22 | H24 | 1.102170 |
| C26 | H27 | 1.111075 |
| C26 | H29 | 1.104430 |
| C26 | H28 | 1.105132 |
| C30 | H31 | 1.110489 |
| C30 | H32 | 1.104771 |
| C30 | H33 | 1.108088 |
| C34 | C35 | 1.542142 |
| C34 | C39 | 1.538641 |
| C34 | C43 | 1.545246 |
| C35 | H38 | 1.111000 |
| C35 | H36 | 1.105824 |
| C35 | H37 | 1.109147 |
| C39 | H42 | 1.105604 |
| C39 | H41 | 1.110812 |
| C39 | H40 | 1.106364 |
| C43 | H46 | 1.104341 |
| C43 | H45 | 1.106868 |
| C43 | H44 | 1.111201 |
| C47 | C52 | 1.546491 |
| C47 | C48 | 1.540836 |
| C47 | C56 | 1.542649 |
| C48 | H49 | 1.106340 |
| C48 | H51 | 1.111106 |
| C48 | H50 | 1.103034 |
| C52 | H55 | 1.111506 |
| C52 | H53 | 1.102351 |
| C52 | H54 | 1.110667 |
| C56 | H57 | 1.105176 |
| C56 | H59 | 1.110039 |
| C56 | H58 | 1.108183 |
Solvation input
| CPCM Dielectric | -0.00982681Eh |
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 | -1398.55434421 | Eh |
| Nuclear Repulsion | 2698.82154552 | Eh |
| Electronic Energy | -4097.37588973 | Eh |
| One Electron Energy | -7340.88067896 | Eh |
| Two Electron Energy | 3243.50478923 | Eh |
| Potential Energy | -2713.50316105 | Eh |
| Kinetic Energy | 1314.94881684 | Eh |
| Virial Ratio | 2.06358082 | |
| MP2 Energy | -1400.68550946 | Eh |
| Dispersion correction | -0.048135336 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -78.49890 | 76.71985 | -1.77906 |
| y | -10.81820 | 10.87780 | 0.05959 |
| z | 2.82401 | -2.35446 | 0.46954 |
| μ [Debye] | 4.67930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1398.55434421 | Eh |
| CPCM Dielectric | -0.00982681 | Eh |
| Nuclear Repulsion | 2698.82154552 | Eh |
| MP2 Energy | -1400.68550946 | Eh |
| Dispersion correction | -0.048135336 | Eh |
Report data
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