GENERAL INFO
| Title: | /9g-pet3/9g-pet3-00-lpdoh2 9g-pet3-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/360 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H34O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.099691 |
| Pd1 | P27 | 2.215286 |
| Pd1 | O4 | 1.990053 |
| Pd1 | Pd6 | 2.829412 |
| Pd1 | O9 | 2.139091 |
| O2 | H3 | 0.979556 |
| O2 | Pd6 | 2.124321 |
| O4 | H5 | 0.979230 |
| Pd6 | P11 | 2.213747 |
| Pd6 | O7 | 1.995354 |
| Pd6 | O9 | 2.095848 |
| O7 | H8 | 0.979064 |
| O9 | H10 | 0.979806 |
| P11 | C12 | 1.854063 |
| P11 | C22 | 1.850801 |
| P11 | C17 | 1.851429 |
| C12 | C13 | 1.529169 |
| C12 | H52 | 1.112393 |
| C12 | H51 | 1.110475 |
| C13 | H16 | 1.108633 |
| C13 | H14 | 1.108670 |
| C13 | H15 | 1.108590 |
| C17 | H49 | 1.112583 |
| C17 | C18 | 1.530627 |
| C17 | H50 | 1.109591 |
| C18 | H21 | 1.106975 |
| C18 | H19 | 1.109051 |
| C18 | H20 | 1.107275 |
| C22 | H53 | 1.109994 |
| C22 | H54 | 1.112256 |
| C22 | C23 | 1.530098 |
| C23 | H24 | 1.107869 |
| C23 | H25 | 1.108899 |
| C23 | H26 | 1.108991 |
| P27 | C28 | 1.850819 |
| P27 | C38 | 1.843454 |
| P27 | C33 | 1.855312 |
| C28 | C29 | 1.529982 |
| C28 | H47 | 1.112196 |
| C28 | H48 | 1.110145 |
| C29 | H30 | 1.108638 |
| C29 | H32 | 1.109284 |
| C29 | H31 | 1.109502 |
| C33 | C34 | 1.531794 |
| C33 | H43 | 1.111362 |
| C33 | H44 | 1.112276 |
| C34 | H37 | 1.108894 |
| C34 | H36 | 1.108478 |
| C34 | H35 | 1.107003 |
| C38 | C39 | 1.528839 |
| C38 | H45 | 1.110240 |
| C38 | H46 | 1.111687 |
| C39 | H42 | 1.108582 |
| C39 | H41 | 1.108382 |
| C39 | H40 | 1.108739 |
Solvation input
| CPCM Dielectric | -0.01351886Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1713.50286735 | Eh |
| Nuclear Repulsion | 2749.23637874 | Eh |
| Electronic Energy | -4462.73924609 | Eh |
| One Electron Energy | -7936.86718173 | Eh |
| Two Electron Energy | 3474.12793564 | Eh |
| Potential Energy | -3264.15164075 | Eh |
| Kinetic Energy | 1550.64877340 | Eh |
| Virial Ratio | 2.10502320 | |
| MP2 Energy | -1715.71677349 | Eh |
| Dispersion correction | -0.047123328 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.02826 | -5.55593 | 0.47234 |
| y | 61.77984 | -61.48874 | 0.29111 |
| z | 59.93680 | -59.38923 | 0.54757 |
| μ [Debye] | 1.98143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1713.50286735 | Eh |
| CPCM Dielectric | -0.01351886 | Eh |
| Nuclear Repulsion | 2749.23637874 | Eh |
| MP2 Energy | -1715.71677349 | Eh |
| Dispersion correction | -0.047123328 | Eh |
Report data
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