GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-20-ts-t3-t4/9a-cbujohnphos-20-ts-t3-t4-orcasp 9a-cbujohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3192 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.934953 |
| Pd1 | O4 | 2.110216 |
| Pd1 | C7 | 2.208251 |
| Pd1 | O2 | 2.003013 |
| Pd1 | P24 | 2.278726 |
| O2 | H3 | 0.977769 |
| O4 | H5 | 1.308276 |
| O4 | H6 | 0.982009 |
| H5 | C7 | 1.367490 |
| C7 | C8 | 1.400185 |
| C7 | C9 | 1.434091 |
| C8 | H19 | 1.103084 |
| C8 | C12 | 1.424892 |
| C9 | C10 | 1.385214 |
| C9 | H17 | 1.100450 |
| C10 | H18 | 1.102060 |
| C10 | C11 | 1.428016 |
| C11 | C16 | 1.425105 |
| C11 | C12 | 1.444415 |
| C12 | C13 | 1.426773 |
| C13 | C14 | 1.386599 |
| C13 | H22 | 1.101461 |
| C14 | H23 | 1.100595 |
| C14 | C15 | 1.421868 |
| C15 | H20 | 1.100769 |
| C15 | C16 | 1.387790 |
| C16 | H21 | 1.101420 |
| P24 | C57 | 1.850118 |
| P24 | C46 | 1.851547 |
| P24 | C25 | 1.848290 |
| C25 | C26 | 1.427171 |
| C25 | C44 | 1.413479 |
| C26 | C27 | 1.488153 |
| C26 | C38 | 1.414944 |
| C27 | C36 | 1.411972 |
| C27 | C28 | 1.415521 |
| C28 | H29 | 1.100773 |
| C28 | C30 | 1.403586 |
| C30 | H31 | 1.100457 |
| C30 | C32 | 1.404800 |
| C32 | H33 | 1.100512 |
| C32 | C34 | 1.402410 |
| C34 | H35 | 1.100006 |
| C34 | C36 | 1.403695 |
| C36 | H37 | 1.096025 |
| C38 | H39 | 1.100385 |
| C38 | C40 | 1.398774 |
| C40 | H41 | 1.100489 |
| C40 | C42 | 1.401733 |
| C42 | H43 | 1.100372 |
| C42 | C44 | 1.400459 |
| C44 | H45 | 1.099021 |
| C46 | C47 | 1.552496 |
| C46 | H56 | 1.111746 |
| C46 | C53 | 1.552968 |
| C47 | C49 | 1.550639 |
| C47 | H48 | 1.109974 |
| C47 | H52 | 1.107704 |
| C49 | H50 | 1.108194 |
| C49 | C53 | 1.550085 |
| C49 | H51 | 1.108122 |
| C53 | H54 | 1.109934 |
| C53 | H55 | 1.108080 |
| C57 | H67 | 1.108804 |
| C57 | C58 | 1.557896 |
| C57 | C64 | 1.562274 |
| C58 | H59 | 1.108584 |
| C58 | H63 | 1.107996 |
| C58 | C60 | 1.552113 |
| C60 | H61 | 1.108081 |
| C60 | H62 | 1.107743 |
| C60 | C64 | 1.552203 |
| C64 | H65 | 1.110075 |
| C64 | H66 | 1.107980 |
Solvation input
| CPCM Dielectric | -0.01612934Eh |
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 | -1777.94577611 | Eh |
| Nuclear Repulsion | 4131.54935007 | Eh |
| Electronic Energy | -5909.49512618 | Eh |
| One Electron Energy | -10705.69419674 | Eh |
| Two Electron Energy | 4796.19907056 | Eh |
| Potential Energy | -3470.41381616 | Eh |
| Kinetic Energy | 1692.46804005 | Eh |
| Virial Ratio | 2.05050479 | |
| MP2 Energy | -1780.74974296 | Eh |
| Dispersion correction | -0.064280405 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.77674 | -29.27812 | 1.49861 |
| y | -9.35241 | 9.31526 | -0.03715 |
| z | -11.64504 | 11.48567 | -0.15937 |
| μ [Debye] | 3.83182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1777.94577611 | Eh |
| CPCM Dielectric | -0.01612934 | Eh |
| Nuclear Repulsion | 4131.54935007 | Eh |
| MP2 Energy | -1780.74974296 | Eh |
| Dispersion correction | -0.064280405 | Eh |
Report data
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