GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-48-c-ref/3e-pcy3-48-c-ref-orcasp 3e-pcy3-48-c-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4826 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H35O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.972174 |
| Pd1 | O4 | 1.969050 |
| Pd1 | P6 | 2.265602 |
| O2 | H3 | 0.979160 |
| O4 | H5 | 0.983533 |
| P6 | C41 | 1.857859 |
| P6 | C23 | 1.867416 |
| P6 | C15 | 1.876870 |
| C7 | C18 | 1.534373 |
| C7 | H21 | 1.109863 |
| C7 | H22 | 1.113295 |
| C7 | C8 | 1.534151 |
| C8 | C9 | 1.533913 |
| C8 | H10 | 1.110009 |
| C8 | H11 | 1.113451 |
| C9 | C12 | 1.536631 |
| C9 | H14 | 1.110217 |
| C9 | H13 | 1.113367 |
| C12 | C15 | 1.538774 |
| C12 | H17 | 1.111802 |
| C12 | H16 | 1.109007 |
| C15 | C18 | 1.542604 |
| C15 | H55 | 1.114611 |
| C18 | H20 | 1.112820 |
| C18 | H19 | 1.113912 |
| C23 | C24 | 1.543115 |
| C23 | C34 | 1.542336 |
| C23 | H57 | 1.113428 |
| C24 | H27 | 1.113857 |
| C24 | C25 | 1.533968 |
| C24 | H26 | 1.110294 |
| C25 | H30 | 1.110141 |
| C25 | H29 | 1.113795 |
| C25 | C28 | 1.532490 |
| C28 | H33 | 1.112909 |
| C28 | H32 | 1.110184 |
| C28 | C31 | 1.532681 |
| C31 | H35 | 1.114061 |
| C31 | H36 | 1.110169 |
| C31 | C34 | 1.534750 |
| C34 | H37 | 1.109373 |
| C34 | H38 | 1.112401 |
| C39 | H53 | 1.110382 |
| C39 | C40 | 1.536686 |
| C39 | C48 | 1.534042 |
| C39 | H54 | 1.113029 |
| C40 | H43 | 1.113056 |
| C40 | C41 | 1.537102 |
| C40 | H42 | 1.109969 |
| C41 | H56 | 1.113311 |
| C41 | C44 | 1.540320 |
| C44 | H46 | 1.109559 |
| C44 | C45 | 1.534814 |
| C44 | H47 | 1.114245 |
| C45 | C48 | 1.534189 |
| C45 | H50 | 1.110143 |
| C45 | H49 | 1.112632 |
| C48 | H51 | 1.110185 |
| C48 | H52 | 1.113860 |
Solvation input
| CPCM Dielectric | -0.01248483Eh |
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 | -1323.30046255 | Eh |
| Nuclear Repulsion | 2482.27469254 | Eh |
| Electronic Energy | -3805.57515509 | Eh |
| One Electron Energy | -6800.21592632 | Eh |
| Two Electron Energy | 2994.64077123 | Eh |
| Potential Energy | -2563.15050728 | Eh |
| Kinetic Energy | 1239.85004472 | Eh |
| Virial Ratio | 2.06730686 | |
| MP2 Energy | -1325.32690003 | Eh |
| Dispersion correction | -0.044636125 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.55350 | 63.24078 | -2.31272 |
| y | -77.78489 | 77.01426 | -0.77062 |
| z | 133.14735 | -130.89094 | 2.25641 |
| μ [Debye] | 8.44318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1323.30046255 | Eh |
| CPCM Dielectric | -0.01248483 | Eh |
| Nuclear Repulsion | 2482.27469254 | Eh |
| MP2 Energy | -1325.32690003 | Eh |
| Dispersion correction | -0.044636125 | Eh |
Report data
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