GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-09-c3 9e-pcbu3-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/455 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.074505 |
| Pd1 | O2 | 2.256684 |
| Pd1 | P24 | 2.251855 |
| Pd1 | C7 | 1.974004 |
| O2 | H3 | 0.976972 |
| O2 | H6 | 1.076322 |
| O4 | H5 | 0.975789 |
| C7 | C8 | 1.392033 |
| C7 | C9 | 1.430018 |
| C8 | C12 | 1.427637 |
| C8 | H19 | 1.101239 |
| C9 | C10 | 1.388768 |
| C9 | H17 | 1.100743 |
| C10 | C11 | 1.425293 |
| C10 | H18 | 1.102196 |
| C11 | C16 | 1.425515 |
| C11 | C12 | 1.443486 |
| C12 | C13 | 1.427250 |
| C13 | C14 | 1.387291 |
| C13 | H22 | 1.101597 |
| C14 | C15 | 1.421831 |
| C14 | H23 | 1.100886 |
| C15 | H20 | 1.100634 |
| C15 | C16 | 1.387428 |
| C16 | H21 | 1.101738 |
| P24 | C47 | 1.856197 |
| P24 | C25 | 1.854067 |
| P24 | C36 | 1.848795 |
| C25 | C26 | 1.557328 |
| C25 | H35 | 1.110673 |
| C25 | C32 | 1.555028 |
| C26 | H31 | 1.107870 |
| C26 | C27 | 1.550977 |
| C26 | H30 | 1.107087 |
| C27 | H28 | 1.108784 |
| C27 | H29 | 1.108710 |
| C27 | C32 | 1.549824 |
| C32 | H34 | 1.108189 |
| C32 | H33 | 1.110684 |
| C36 | C37 | 1.558582 |
| C36 | H43 | 1.107778 |
| C36 | C44 | 1.559371 |
| C37 | H39 | 1.107823 |
| C37 | C40 | 1.551345 |
| C37 | H38 | 1.109768 |
| C40 | H41 | 1.108670 |
| C40 | C44 | 1.552352 |
| C40 | H42 | 1.107454 |
| C44 | H46 | 1.106629 |
| C44 | H45 | 1.107416 |
| C47 | H57 | 1.110738 |
| C47 | C48 | 1.557550 |
| C47 | C54 | 1.561359 |
| C48 | H49 | 1.108626 |
| C48 | H53 | 1.108453 |
| C48 | C50 | 1.549469 |
| C50 | H52 | 1.107667 |
| C50 | H51 | 1.109822 |
| C50 | C54 | 1.549840 |
| C54 | H55 | 1.107360 |
| C54 | H56 | 1.108419 |
Solvation input
| CPCM Dielectric | -0.01355939Eh |
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 | -1472.83442162 | Eh |
| Nuclear Repulsion | 2949.69331565 | Eh |
| Electronic Energy | -4422.52773727 | Eh |
| One Electron Energy | -7935.64481083 | Eh |
| Two Electron Energy | 3513.11707357 | Eh |
| Potential Energy | -2861.57479600 | Eh |
| Kinetic Energy | 1388.74037439 | Eh |
| Virial Ratio | 2.06055419 | |
| MP2 Energy | -1475.10399713 | Eh |
| Dispersion correction | -0.050996595 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.80001 | 47.79871 | 0.99869 |
| y | 102.40570 | -99.73571 | 2.67000 |
| z | 6.33488 | -6.41815 | -0.08327 |
| μ [Debye] | 7.24889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1472.83442162 | Eh |
| CPCM Dielectric | -0.01355939 | Eh |
| Nuclear Repulsion | 2949.69331565 | Eh |
| MP2 Energy | -1475.10399713 | Eh |
| Dispersion correction | -0.050996595 | Eh |
Report data
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