GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-20-ts-t3-t4/3c-pipr3-20-ts-t3-t4-orcasp 3c-pipr3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4992 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.938441 |
| Pd1 | O4 | 2.123624 |
| Pd1 | C7 | 2.208174 |
| Pd1 | O2 | 1.991966 |
| Pd1 | P24 | 2.272335 |
| O2 | H3 | 0.977988 |
| O4 | H5 | 1.271452 |
| O4 | H6 | 0.978997 |
| H5 | C7 | 1.407762 |
| C7 | C9 | 1.434463 |
| C7 | C8 | 1.399675 |
| C8 | C12 | 1.425505 |
| C8 | H19 | 1.103542 |
| C9 | H17 | 1.102283 |
| C9 | C10 | 1.385459 |
| C10 | H18 | 1.101999 |
| C10 | C11 | 1.427991 |
| C11 | C16 | 1.425170 |
| C11 | C12 | 1.444368 |
| C12 | C13 | 1.426699 |
| C13 | H22 | 1.101477 |
| C13 | C14 | 1.386696 |
| C14 | C15 | 1.421805 |
| C14 | H23 | 1.100620 |
| C15 | C16 | 1.387730 |
| C15 | H20 | 1.100757 |
| C16 | H21 | 1.101423 |
| P24 | C45 | 1.872669 |
| P24 | C25 | 1.863958 |
| P24 | C35 | 1.873764 |
| C25 | C26 | 1.534362 |
| C25 | C30 | 1.531564 |
| C25 | H34 | 1.112436 |
| C26 | H27 | 1.107862 |
| C26 | H28 | 1.109586 |
| C26 | H29 | 1.107685 |
| C30 | H33 | 1.108212 |
| C30 | H32 | 1.110296 |
| C30 | H31 | 1.109074 |
| C35 | H44 | 1.113580 |
| C35 | C40 | 1.534596 |
| C35 | C36 | 1.532668 |
| C36 | H37 | 1.107467 |
| C36 | H39 | 1.108099 |
| C36 | H38 | 1.110404 |
| C40 | H41 | 1.109657 |
| C40 | H42 | 1.109010 |
| C40 | H43 | 1.108155 |
| C45 | C50 | 1.535802 |
| C45 | C46 | 1.535368 |
| C45 | H54 | 1.112726 |
| C46 | H47 | 1.108223 |
| C46 | H48 | 1.109648 |
| C46 | H49 | 1.109748 |
| C50 | H51 | 1.107881 |
| C50 | H52 | 1.109575 |
| C50 | H53 | 1.110732 |
Solvation input
| CPCM Dielectric | -0.01285604Eh |
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 | -1358.88690493 | Eh |
| Nuclear Repulsion | 2435.42735515 | Eh |
| Electronic Energy | -3794.31426009 | Eh |
| One Electron Energy | -6755.62935804 | Eh |
| Two Electron Energy | 2961.31509795 | Eh |
| Potential Energy | -2634.05732105 | Eh |
| Kinetic Energy | 1275.17041611 | Eh |
| Virial Ratio | 2.06565122 | |
| MP2 Energy | -1360.95522518 | Eh |
| Dispersion correction | -0.044411861 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.44673 | -9.80676 | 1.63997 |
| y | 23.47596 | -23.67475 | -0.19879 |
| z | -18.84484 | 18.84386 | -0.00097 |
| μ [Debye] | 4.19898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1358.88690493 | Eh |
| CPCM Dielectric | -0.01285604 | Eh |
| Nuclear Repulsion | 2435.42735515 | Eh |
| MP2 Energy | -1360.95522518 | Eh |
| Dispersion correction | -0.044411861 | Eh |
Report data
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