GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-00-lpdoh2/9f-pcpr3-00-lpdoh2-orcasp 9f-pcpr3-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2932 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H34O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.004682 |
| Pd1 | P6 | 2.232733 |
| Pd1 | O2 | 2.110905 |
| Pd1 | O10 | 2.122500 |
| Pd1 | Pd7 | 2.788658 |
| O2 | H3 | 0.979881 |
| O2 | Pd7 | 2.126276 |
| O4 | H5 | 0.979179 |
| P6 | C12 | 1.822431 |
| P6 | C28 | 1.824333 |
| P6 | C20 | 1.824118 |
| Pd7 | P36 | 2.227873 |
| Pd7 | O8 | 1.996645 |
| Pd7 | O10 | 2.085208 |
| O8 | H9 | 0.979795 |
| O10 | H11 | 0.978636 |
| C12 | H13 | 1.105041 |
| C12 | C17 | 1.519482 |
| C12 | C14 | 1.517249 |
| C14 | H15 | 1.100434 |
| C14 | H16 | 1.100978 |
| C14 | C17 | 1.502906 |
| C17 | H19 | 1.101235 |
| C17 | H18 | 1.102693 |
| C20 | C22 | 1.516779 |
| C20 | C25 | 1.516261 |
| C20 | H21 | 1.103813 |
| C22 | H23 | 1.103599 |
| C22 | C25 | 1.503527 |
| C22 | H24 | 1.100902 |
| C25 | H27 | 1.101004 |
| C25 | H26 | 1.103040 |
| C28 | C33 | 1.512308 |
| C28 | H29 | 1.103049 |
| C28 | C30 | 1.514060 |
| C30 | C33 | 1.508221 |
| C30 | H32 | 1.101399 |
| C30 | H31 | 1.102087 |
| C33 | H34 | 1.100995 |
| C33 | H35 | 1.100720 |
| P36 | C51 | 1.817620 |
| P36 | C59 | 1.833743 |
| P36 | C37 | 1.821829 |
| C37 | H41 | 1.103836 |
| C37 | C38 | 1.521698 |
| C37 | C42 | 1.519333 |
| C38 | H39 | 1.104284 |
| C38 | H40 | 1.101409 |
| C38 | C42 | 1.501627 |
| C42 | H44 | 1.101062 |
| C42 | H43 | 1.106633 |
| C45 | C48 | 1.502679 |
| C45 | H47 | 1.101140 |
| C45 | H46 | 1.103104 |
| C45 | C51 | 1.519186 |
| C48 | H49 | 1.105078 |
| C48 | C51 | 1.517692 |
| C48 | H50 | 1.101041 |
| C51 | H52 | 1.104316 |
| C53 | C59 | 1.520600 |
| C53 | H58 | 1.101820 |
| C53 | H57 | 1.101924 |
| C53 | C54 | 1.506669 |
| C54 | H56 | 1.101093 |
| C54 | H55 | 1.100701 |
| C54 | C59 | 1.514646 |
| C59 | H60 | 1.103483 |
Solvation input
| CPCM Dielectric | -0.01418695Eh |
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 | -1941.27718067 | Eh |
| Nuclear Repulsion | 3691.49008041 | Eh |
| Electronic Energy | -5632.76726109 | Eh |
| One Electron Energy | -10124.15843690 | Eh |
| Two Electron Energy | 4491.39117582 | Eh |
| Potential Energy | -3718.67831615 | Eh |
| Kinetic Energy | 1777.40113548 | Eh |
| Virial Ratio | 2.09219981 | |
| MP2 Energy | -1943.88667825 | Eh |
| Dispersion correction | -0.056216286 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.74060 | 7.65320 | -0.08739 |
| y | -15.20189 | 14.37230 | -0.82959 |
| z | -121.99701 | 121.14692 | -0.85009 |
| μ [Debye] | 3.02731 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1941.27718067 | Eh |
| CPCM Dielectric | -0.01418695 | Eh |
| Nuclear Repulsion | 3691.49008041 | Eh |
| MP2 Energy | -1943.88667825 | Eh |
| Dispersion correction | -0.056216286 | Eh |
Report data
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