GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-20-ts-t3-t4/3f-pcy2tbu-20-ts-t3-t4-orcasp 3f-pcy2tbu-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4734 |
| 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 | H5 | 1.939569 |
| Pd1 | O4 | 2.133588 |
| Pd1 | C7 | 2.203883 |
| Pd1 | O2 | 1.999418 |
| Pd1 | P24 | 2.287281 |
| O2 | H3 | 0.978086 |
| O4 | H5 | 1.268821 |
| O4 | H6 | 0.978823 |
| H5 | C7 | 1.405175 |
| C7 | C9 | 1.434943 |
| C7 | C8 | 1.398992 |
| C8 | C12 | 1.425009 |
| C8 | H19 | 1.103630 |
| C9 | C10 | 1.385858 |
| C9 | H17 | 1.102226 |
| C10 | C11 | 1.427972 |
| C10 | H18 | 1.102045 |
| C11 | C16 | 1.425156 |
| C11 | C12 | 1.444480 |
| C12 | C13 | 1.426733 |
| C13 | C14 | 1.386595 |
| C13 | H22 | 1.101476 |
| C14 | H23 | 1.100608 |
| C14 | C15 | 1.421844 |
| C15 | H20 | 1.100740 |
| C15 | C16 | 1.387700 |
| C16 | H21 | 1.101424 |
| P24 | C25 | 1.868842 |
| P24 | C59 | 1.918632 |
| P24 | C42 | 1.874038 |
| C25 | C26 | 1.538477 |
| C25 | H38 | 1.110375 |
| C25 | C39 | 1.543291 |
| C26 | C27 | 1.536983 |
| C26 | H37 | 1.112627 |
| C26 | H36 | 1.109222 |
| C27 | H28 | 1.110513 |
| C27 | H29 | 1.113200 |
| C27 | C30 | 1.533332 |
| C30 | H32 | 1.113952 |
| C30 | H31 | 1.110327 |
| C30 | C33 | 1.533896 |
| C33 | H34 | 1.112980 |
| C33 | C39 | 1.534456 |
| C33 | H35 | 1.110278 |
| C39 | H40 | 1.110559 |
| C39 | H41 | 1.108550 |
| C42 | C43 | 1.542439 |
| C42 | C56 | 1.544656 |
| C42 | H55 | 1.113884 |
| C43 | H44 | 1.107395 |
| C43 | C46 | 1.534865 |
| C43 | H45 | 1.112795 |
| C46 | C49 | 1.531564 |
| C46 | H48 | 1.113575 |
| C46 | H47 | 1.110399 |
| C49 | H54 | 1.110181 |
| C49 | H50 | 1.113312 |
| C49 | C51 | 1.531795 |
| C51 | H53 | 1.110047 |
| C51 | H52 | 1.114065 |
| C51 | C56 | 1.534631 |
| C56 | H58 | 1.107567 |
| C56 | H57 | 1.111751 |
| C59 | C68 | 1.540226 |
| C59 | C64 | 1.538015 |
| C59 | C60 | 1.543090 |
| C60 | H62 | 1.108409 |
| C60 | H61 | 1.111174 |
| C60 | H63 | 1.106856 |
| C64 | H65 | 1.107198 |
| C64 | H67 | 1.107935 |
| C64 | H66 | 1.110981 |
| C68 | H71 | 1.110732 |
| C68 | H69 | 1.108336 |
| C68 | H70 | 1.110008 |
Solvation input
| CPCM Dielectric | -0.01228565Eh |
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 | -1630.77172150 | Eh |
| Nuclear Repulsion | 3636.34709702 | Eh |
| Electronic Energy | -5267.11881852 | Eh |
| One Electron Energy | -9517.90907183 | Eh |
| Two Electron Energy | 4250.79025331 | Eh |
| Potential Energy | -3176.63540326 | Eh |
| Kinetic Energy | 1545.86368175 | Eh |
| Virial Ratio | 2.05492596 | |
| MP2 Energy | -1633.37784046 | Eh |
| Dispersion correction | -0.059621909 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.58427 | -60.08935 | 1.49492 |
| y | 35.65240 | -35.47120 | 0.18120 |
| z | 28.83830 | -28.29000 | 0.54830 |
| μ [Debye] | 4.07342 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.7717215 | Eh |
| CPCM Dielectric | -0.01228565 | Eh |
| Nuclear Repulsion | 3636.34709702 | Eh |
| MP2 Energy | -1633.37784046 | Eh |
| Dispersion correction | -0.059621909 | Eh |
Report data
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