GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-09-c3/3f-pcy2tbu-09-c3-orcasp 3f-pcy2tbu-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4756 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.269915 |
| Pd1 | P24 | 2.273435 |
| Pd1 | C7 | 1.978519 |
| Pd1 | O4 | 2.069166 |
| O2 | H6 | 1.065330 |
| O2 | H3 | 0.976269 |
| O4 | H5 | 0.976379 |
| C7 | C8 | 1.392610 |
| C7 | C9 | 1.432351 |
| C8 | C12 | 1.428482 |
| C8 | H19 | 1.099420 |
| C9 | C10 | 1.387252 |
| C9 | H17 | 1.100330 |
| C10 | H18 | 1.102104 |
| C10 | C11 | 1.425962 |
| C11 | C12 | 1.442061 |
| C11 | C16 | 1.425097 |
| C12 | C13 | 1.426696 |
| C13 | C14 | 1.387495 |
| C13 | H22 | 1.102160 |
| C14 | H23 | 1.100876 |
| C14 | C15 | 1.421574 |
| C15 | H20 | 1.100640 |
| C15 | C16 | 1.387832 |
| C16 | H21 | 1.101663 |
| P24 | C25 | 1.883765 |
| P24 | C59 | 1.925179 |
| P24 | C42 | 1.875303 |
| C25 | C26 | 1.541858 |
| C25 | H38 | 1.112672 |
| C25 | C39 | 1.544366 |
| C26 | H36 | 1.107013 |
| C26 | C27 | 1.535109 |
| C26 | H37 | 1.111118 |
| C27 | H28 | 1.110469 |
| C27 | C30 | 1.530890 |
| C27 | H29 | 1.113608 |
| C30 | H32 | 1.113029 |
| C30 | C33 | 1.531007 |
| C30 | H31 | 1.110037 |
| C33 | H35 | 1.109929 |
| C33 | C39 | 1.534479 |
| C33 | H34 | 1.114032 |
| C39 | H41 | 1.107597 |
| C39 | H40 | 1.110617 |
| C42 | C43 | 1.538606 |
| C42 | H55 | 1.112202 |
| C42 | C56 | 1.544012 |
| C43 | H45 | 1.112487 |
| C43 | H44 | 1.107955 |
| C43 | C46 | 1.537719 |
| C46 | H47 | 1.110322 |
| C46 | C49 | 1.533565 |
| C46 | H48 | 1.113281 |
| C49 | H50 | 1.113618 |
| C49 | H54 | 1.110102 |
| C49 | C51 | 1.534385 |
| C51 | H52 | 1.114009 |
| C51 | H53 | 1.110086 |
| C51 | C56 | 1.534126 |
| C56 | H58 | 1.110638 |
| C56 | H57 | 1.109057 |
| C59 | C64 | 1.540636 |
| C59 | C60 | 1.541918 |
| C59 | C68 | 1.539822 |
| C60 | H63 | 1.110972 |
| C60 | H61 | 1.106486 |
| C60 | H62 | 1.104831 |
| C64 | H66 | 1.110396 |
| C64 | H67 | 1.107792 |
| C64 | H65 | 1.106878 |
| C68 | H69 | 1.107208 |
| C68 | H71 | 1.110739 |
| C68 | H70 | 1.106931 |
Solvation input
| CPCM Dielectric | -0.01426556Eh |
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 | -1630.82027121 | Eh |
| Nuclear Repulsion | 3757.12657900 | Eh |
| Electronic Energy | -5387.94685020 | Eh |
| One Electron Energy | -9758.64903989 | Eh |
| Two Electron Energy | 4370.70218969 | Eh |
| Potential Energy | -3176.77583500 | Eh |
| Kinetic Energy | 1545.95556379 | Eh |
| Virial Ratio | 2.05489466 | |
| MP2 Energy | -1633.43222842 | Eh |
| Dispersion correction | -0.062936409 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.90898 | 8.56109 | 0.65210 |
| y | 133.49974 | -130.92422 | 2.57552 |
| z | -14.01902 | 12.51445 | -1.50457 |
| μ [Debye] | 7.76070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.82027121 | Eh |
| CPCM Dielectric | -0.01426556 | Eh |
| Nuclear Repulsion | 3757.126579 | Eh |
| MP2 Energy | -1633.43222842 | Eh |
| Dispersion correction | -0.062936409 | Eh |
Report data
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