GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-20-ts-t3-t4/3n-cymephos-20-ts-t3-t4-orcasp 3n-cymephos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4168 |
| 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 | H5 | 1.934128 |
| Pd1 | O2 | 2.002040 |
| Pd1 | C7 | 2.199386 |
| Pd1 | O4 | 2.119288 |
| Pd1 | P24 | 2.296073 |
| O2 | H3 | 0.978086 |
| O4 | H5 | 1.307603 |
| O4 | H6 | 0.983836 |
| H5 | C7 | 1.366387 |
| C7 | C9 | 1.433342 |
| C7 | C8 | 1.400442 |
| C8 | H19 | 1.103204 |
| C8 | C12 | 1.424662 |
| C9 | H17 | 1.099947 |
| C9 | C10 | 1.385395 |
| C10 | H18 | 1.102037 |
| C10 | C11 | 1.428310 |
| C11 | C16 | 1.424883 |
| C11 | C12 | 1.444344 |
| C12 | C13 | 1.426653 |
| C13 | C14 | 1.386635 |
| C13 | H22 | 1.101366 |
| C14 | H23 | 1.100556 |
| C14 | C15 | 1.421782 |
| C15 | H20 | 1.100739 |
| C15 | C16 | 1.387866 |
| C16 | H21 | 1.101388 |
| P24 | C59 | 1.854310 |
| P24 | C25 | 1.882587 |
| P24 | C42 | 1.876938 |
| C25 | H38 | 1.115952 |
| C25 | C26 | 1.541690 |
| C25 | C39 | 1.542401 |
| C26 | C27 | 1.535398 |
| C26 | H36 | 1.107295 |
| C26 | H37 | 1.111143 |
| C27 | C30 | 1.532153 |
| C27 | H29 | 1.114024 |
| C27 | H28 | 1.110291 |
| C30 | H31 | 1.110402 |
| C30 | H32 | 1.112523 |
| C30 | C33 | 1.532518 |
| C33 | C39 | 1.534435 |
| C33 | H34 | 1.114042 |
| C33 | H35 | 1.110491 |
| C39 | H41 | 1.108512 |
| C39 | H40 | 1.110818 |
| C42 | H55 | 1.116072 |
| C42 | C43 | 1.543601 |
| C42 | C56 | 1.542328 |
| C43 | H54 | 1.109777 |
| C43 | C44 | 1.534226 |
| C43 | H53 | 1.108372 |
| C44 | H45 | 1.110479 |
| C44 | H46 | 1.114578 |
| C44 | C47 | 1.532768 |
| C47 | H49 | 1.112348 |
| C47 | C50 | 1.532384 |
| C47 | H48 | 1.110621 |
| C50 | C56 | 1.535140 |
| C50 | H52 | 1.110463 |
| C50 | H51 | 1.114520 |
| C56 | H58 | 1.107669 |
| C56 | H57 | 1.111042 |
| C59 | C68 | 1.417344 |
| C59 | C60 | 1.413611 |
| C60 | H67 | 1.100519 |
| C60 | C61 | 1.399549 |
| C61 | H62 | 1.100484 |
| C61 | C63 | 1.403036 |
| C63 | C65 | 1.399736 |
| C63 | H64 | 1.100561 |
| C65 | H66 | 1.100577 |
| C65 | C68 | 1.413654 |
| C68 | C69 | 1.496339 |
| C69 | C70 | 1.420297 |
| C69 | C81 | 1.411118 |
| C70 | C71 | 1.502567 |
| C70 | C75 | 1.412272 |
| C71 | H73 | 1.106466 |
| C71 | H72 | 1.107845 |
| C71 | H74 | 1.118405 |
| C75 | C77 | 1.400608 |
| C75 | H76 | 1.101656 |
| C77 | C78 | 1.404841 |
| C77 | H80 | 1.100614 |
| C78 | H79 | 1.100523 |
| C78 | C81 | 1.403483 |
| C81 | H82 | 1.100621 |
Solvation input
| CPCM Dielectric | -0.01396021Eh |
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 | -1973.90396867 | Eh |
| Nuclear Repulsion | 5255.62423514 | Eh |
| Electronic Energy | -7229.52820381 | Eh |
| One Electron Energy | -13213.40440925 | Eh |
| Two Electron Energy | 5983.87620544 | Eh |
| Potential Energy | -3861.44123304 | Eh |
| Kinetic Energy | 1887.53726437 | Eh |
| Virial Ratio | 2.04575629 | |
| MP2 Energy | -1977.1148264 | Eh |
| Dispersion correction | -0.077378867 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.71064 | -48.50937 | 1.20127 |
| y | 23.51585 | -23.44944 | 0.06641 |
| z | -25.65675 | 25.71164 | 0.05489 |
| μ [Debye] | 3.06122 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1973.90396867 | Eh |
| CPCM Dielectric | -0.01396021 | Eh |
| Nuclear Repulsion | 5255.62423514 | Eh |
| MP2 Energy | -1977.1148264 | Eh |
| Dispersion correction | -0.077378867 | Eh |
Report data
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