GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-10-ts-c3-c4 3e-cymephos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1266 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H6 | 1.924158 |
| Pd1 | C7 | 2.221239 |
| Pd1 | O4 | 2.109278 |
| Pd1 | P24 | 2.252585 |
| Pd1 | O2 | 2.023775 |
| O2 | H3 | 0.979853 |
| O4 | H5 | 0.983462 |
| H6 | C7 | 1.301634 |
| C7 | C8 | 1.397225 |
| C7 | C9 | 1.436649 |
| C8 | H19 | 1.100135 |
| C8 | C12 | 1.424733 |
| C9 | C10 | 1.384357 |
| C9 | H17 | 1.101328 |
| C10 | C11 | 1.429123 |
| C10 | H18 | 1.101653 |
| C11 | C16 | 1.424574 |
| C11 | C12 | 1.443664 |
| C12 | C13 | 1.426430 |
| C13 | H22 | 1.101498 |
| C13 | C14 | 1.387132 |
| C14 | H23 | 1.100401 |
| C14 | C15 | 1.421494 |
| C15 | C16 | 1.388516 |
| C15 | H20 | 1.100583 |
| C16 | H21 | 1.101246 |
| P24 | C59 | 1.854614 |
| P24 | C42 | 1.883867 |
| P24 | C25 | 1.881416 |
| C25 | C26 | 1.536282 |
| C25 | C39 | 1.536630 |
| C25 | H38 | 1.115388 |
| C26 | H37 | 1.108957 |
| C26 | H36 | 1.108602 |
| C26 | C27 | 1.536270 |
| C27 | H28 | 1.110277 |
| C27 | C30 | 1.532110 |
| C27 | H29 | 1.113891 |
| C30 | H32 | 1.110563 |
| C30 | C33 | 1.532938 |
| C30 | H31 | 1.110270 |
| C33 | H35 | 1.110401 |
| C33 | C39 | 1.535532 |
| C33 | H34 | 1.113723 |
| C39 | H41 | 1.109470 |
| C39 | H40 | 1.109476 |
| C42 | C43 | 1.540944 |
| C42 | H55 | 1.116367 |
| C42 | C56 | 1.544795 |
| C43 | H54 | 1.110045 |
| C43 | H53 | 1.107423 |
| C43 | C44 | 1.534951 |
| C44 | H45 | 1.110468 |
| C44 | C47 | 1.533400 |
| C44 | H46 | 1.114777 |
| C47 | H48 | 1.110588 |
| C47 | H49 | 1.112561 |
| C47 | C50 | 1.533058 |
| C50 | C56 | 1.534290 |
| C50 | H51 | 1.114278 |
| C50 | H52 | 1.110458 |
| C56 | H57 | 1.111189 |
| C56 | H58 | 1.108978 |
| C59 | C68 | 1.419917 |
| C59 | C60 | 1.415342 |
| C60 | H67 | 1.100841 |
| C60 | C61 | 1.398726 |
| C61 | H62 | 1.100373 |
| C61 | C63 | 1.402907 |
| C63 | C65 | 1.398531 |
| C63 | H64 | 1.100543 |
| C65 | C68 | 1.415382 |
| C65 | H66 | 1.100804 |
| C68 | C69 | 1.498545 |
| C69 | C70 | 1.422352 |
| C69 | C81 | 1.410188 |
| C70 | C71 | 1.502656 |
| C70 | C75 | 1.409525 |
| C71 | H72 | 1.106935 |
| C71 | H74 | 1.113302 |
| C71 | H73 | 1.107345 |
| C75 | H76 | 1.101575 |
| C75 | C77 | 1.403984 |
| C77 | H80 | 1.100901 |
| C77 | C78 | 1.402518 |
| C78 | H79 | 1.100602 |
| C78 | C81 | 1.402548 |
| C81 | H82 | 1.099812 |
Solvation input
| CPCM Dielectric | -0.01539484Eh |
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 | -1973.89875163 | Eh |
| Nuclear Repulsion | 5400.14359108 | Eh |
| Electronic Energy | -7374.04234271 | Eh |
| One Electron Energy | -13501.74817625 | Eh |
| Two Electron Energy | 6127.70583354 | Eh |
| Potential Energy | -3861.44531886 | Eh |
| Kinetic Energy | 1887.54656723 | Eh |
| Virial Ratio | 2.04574837 | |
| MP2 Energy | -1977.11618938 | Eh |
| Dispersion correction | -0.080487545 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.62081 | -39.24861 | 1.37221 |
| y | -70.54718 | 69.45679 | -1.09039 |
| z | 87.74742 | -85.61189 | 2.13554 |
| μ [Debye] | 7.02219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1973.89875163 | Eh |
| CPCM Dielectric | -0.01539484 | Eh |
| Nuclear Repulsion | 5400.14359108 | Eh |
| MP2 Energy | -1977.11618938 | Eh |
| Dispersion correction | -0.080487545 | Eh |
Report data
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