GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-09-c3 9c-etjohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/565 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.984050 |
| Pd1 | O4 | 2.065715 |
| Pd1 | O2 | 2.252027 |
| Pd1 | P24 | 2.235830 |
| O2 | H3 | 1.043788 |
| O2 | H6 | 0.980349 |
| O4 | H5 | 0.975491 |
| C7 | C8 | 1.392867 |
| C7 | C9 | 1.432226 |
| C8 | C12 | 1.426969 |
| C8 | H19 | 1.100928 |
| C9 | C10 | 1.388446 |
| C9 | H17 | 1.101317 |
| C10 | H18 | 1.102258 |
| C10 | C11 | 1.425728 |
| C11 | C12 | 1.442561 |
| C11 | C16 | 1.425413 |
| C12 | C13 | 1.426802 |
| C13 | C14 | 1.387345 |
| C13 | H22 | 1.101752 |
| C14 | H23 | 1.100961 |
| C14 | C15 | 1.421932 |
| C15 | H20 | 1.100693 |
| C15 | C16 | 1.387740 |
| C16 | H21 | 1.101754 |
| P24 | C46 | 1.857517 |
| P24 | C25 | 1.847215 |
| P24 | C53 | 1.851300 |
| C25 | C26 | 1.410339 |
| C25 | C34 | 1.423460 |
| C26 | C28 | 1.402006 |
| C26 | H27 | 1.098260 |
| C28 | H29 | 1.100268 |
| C28 | C30 | 1.401218 |
| C30 | H33 | 1.100452 |
| C30 | C31 | 1.402445 |
| C31 | H32 | 1.100650 |
| C31 | C34 | 1.409155 |
| C34 | C35 | 1.496691 |
| C35 | C44 | 1.410122 |
| C35 | C36 | 1.412750 |
| C36 | C38 | 1.404811 |
| C36 | H37 | 1.099375 |
| C38 | H39 | 1.099725 |
| C38 | C40 | 1.405012 |
| C40 | C42 | 1.406187 |
| C40 | H41 | 1.100798 |
| C42 | H43 | 1.100512 |
| C42 | C44 | 1.404191 |
| C44 | H45 | 1.101039 |
| C46 | C49 | 1.526914 |
| C46 | H48 | 1.107739 |
| C46 | H47 | 1.110069 |
| C49 | H51 | 1.108999 |
| C49 | H52 | 1.109109 |
| C49 | H50 | 1.109016 |
| C53 | H54 | 1.109878 |
| C53 | C56 | 1.530237 |
| C53 | H55 | 1.109348 |
| C56 | H59 | 1.108717 |
| C56 | H58 | 1.108213 |
| C56 | H57 | 1.108802 |
Solvation input
| CPCM Dielectric | -0.01690231Eh |
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 | -1623.72476007 | Eh |
| Nuclear Repulsion | 3503.73079247 | Eh |
| Electronic Energy | -5127.45555254 | Eh |
| One Electron Energy | -9244.58998162 | Eh |
| Two Electron Energy | 4117.13442908 | Eh |
| Potential Energy | -3162.62713606 | Eh |
| Kinetic Energy | 1538.90237599 | Eh |
| Virial Ratio | 2.05511876 | |
| MP2 Energy | -1626.23672121 | Eh |
| Dispersion correction | -0.059032583 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.63012 | -10.75838 | 1.87175 |
| y | 101.47321 | -99.38202 | 2.09119 |
| z | -58.15934 | 58.40786 | 0.24852 |
| μ [Debye] | 7.16150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1623.72476007 | Eh |
| CPCM Dielectric | -0.01690231 | Eh |
| Nuclear Repulsion | 3503.73079247 | Eh |
| MP2 Energy | -1626.23672121 | Eh |
| Dispersion correction | -0.059032583 | Eh |
Report data
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