GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-11-c4 9e-pcbu3-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/451 |
| 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 | 2.038127 |
| Pd1 | C8 | 2.256581 |
| Pd1 | C7 | 2.268073 |
| Pd1 | P24 | 2.319909 |
| Pd1 | O2 | 1.984036 |
| O2 | H3 | 0.990015 |
| O4 | H5 | 0.978799 |
| H6 | C7 | 1.099932 |
| C7 | C9 | 1.438696 |
| C7 | C8 | 1.419768 |
| C8 | H19 | 1.100930 |
| C8 | C12 | 1.444912 |
| C9 | H17 | 1.100363 |
| C9 | C10 | 1.376387 |
| C10 | H18 | 1.101565 |
| C10 | C11 | 1.438668 |
| C11 | C12 | 1.437018 |
| C11 | C16 | 1.421165 |
| C12 | C13 | 1.418314 |
| C13 | H22 | 1.100647 |
| C13 | C14 | 1.392386 |
| C14 | H23 | 1.100304 |
| C14 | C15 | 1.415621 |
| C15 | C16 | 1.392522 |
| C15 | H20 | 1.100475 |
| C16 | H21 | 1.101503 |
| P24 | C36 | 1.859546 |
| P24 | C25 | 1.855642 |
| P24 | C47 | 1.854383 |
| C25 | H35 | 1.110526 |
| C25 | C26 | 1.556985 |
| C25 | C32 | 1.559934 |
| C26 | H30 | 1.108113 |
| C26 | C27 | 1.548729 |
| C26 | H31 | 1.108608 |
| C27 | H28 | 1.108858 |
| C27 | H29 | 1.107984 |
| C27 | C32 | 1.550356 |
| C32 | H33 | 1.107922 |
| C32 | H34 | 1.108284 |
| C36 | C44 | 1.552565 |
| C36 | C37 | 1.557141 |
| C36 | H43 | 1.110352 |
| C37 | H38 | 1.103911 |
| C37 | C40 | 1.551462 |
| C37 | H39 | 1.108557 |
| C40 | H41 | 1.107915 |
| C40 | H42 | 1.109629 |
| C40 | C44 | 1.549803 |
| C44 | H45 | 1.107410 |
| C44 | H46 | 1.109275 |
| C47 | C48 | 1.561875 |
| C47 | H57 | 1.105759 |
| C47 | C54 | 1.558900 |
| C48 | H49 | 1.109055 |
| C48 | H53 | 1.107781 |
| C48 | C50 | 1.551339 |
| C50 | H51 | 1.108430 |
| C50 | H52 | 1.107529 |
| C50 | C54 | 1.552101 |
| C54 | H55 | 1.108341 |
| C54 | H56 | 1.106450 |
Solvation input
| CPCM Dielectric | -0.01329328Eh |
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 | -1472.80382345 | Eh |
| Nuclear Repulsion | 3069.14630023 | Eh |
| Electronic Energy | -4541.95012368 | Eh |
| One Electron Energy | -8174.36352101 | Eh |
| Two Electron Energy | 3632.41339734 | Eh |
| Potential Energy | -2861.47227679 | Eh |
| Kinetic Energy | 1388.66845334 | Eh |
| Virial Ratio | 2.06058708 | |
| MP2 Energy | -1475.07947809 | Eh |
| Dispersion correction | -0.052578991 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.81203 | 38.27982 | -0.53222 |
| y | -101.85833 | 99.80801 | -2.05032 |
| z | -50.10000 | 47.27676 | -2.82323 |
| μ [Debye] | 8.97140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1472.80382345 | Eh |
| CPCM Dielectric | -0.01329328 | Eh |
| Nuclear Repulsion | 3069.14630023 | Eh |
| MP2 Energy | -1475.07947809 | Eh |
| Dispersion correction | -0.052578991 | Eh |
Report data
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