GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-21-t4/3g-ptbu2cy-21-t4-orcasp 3g-ptbu2cy-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4678 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.033142 |
| Pd1 | C8 | 2.307924 |
| Pd1 | O2 | 2.014568 |
| Pd1 | P24 | 2.298236 |
| O2 | H3 | 0.977448 |
| O4 | H6 | 0.976798 |
| H5 | C7 | 1.099401 |
| C7 | C9 | 1.431795 |
| C7 | C8 | 1.411641 |
| C8 | H19 | 1.099568 |
| C8 | C12 | 1.441809 |
| C9 | C10 | 1.383988 |
| C9 | H17 | 1.100411 |
| C10 | H18 | 1.101317 |
| C10 | C11 | 1.436163 |
| C11 | C12 | 1.437869 |
| C11 | C16 | 1.420738 |
| C12 | C13 | 1.419301 |
| C13 | H22 | 1.100966 |
| C13 | C14 | 1.391211 |
| C14 | H23 | 1.100452 |
| C14 | C15 | 1.417218 |
| C15 | H20 | 1.100572 |
| C15 | C16 | 1.391153 |
| C16 | H21 | 1.101192 |
| P24 | C38 | 1.913636 |
| P24 | C25 | 1.914133 |
| P24 | C51 | 1.870049 |
| C25 | C34 | 1.538500 |
| C25 | C30 | 1.542770 |
| C25 | C26 | 1.543665 |
| C26 | H28 | 1.110732 |
| C26 | H29 | 1.110473 |
| C26 | H27 | 1.106853 |
| C30 | H33 | 1.109464 |
| C30 | H32 | 1.110832 |
| C30 | H31 | 1.105719 |
| C34 | H36 | 1.106752 |
| C34 | H37 | 1.111165 |
| C34 | H35 | 1.106295 |
| C38 | C43 | 1.544184 |
| C38 | C47 | 1.537996 |
| C38 | C39 | 1.538755 |
| C39 | H42 | 1.110918 |
| C39 | H41 | 1.106550 |
| C39 | H40 | 1.106818 |
| C43 | H45 | 1.111291 |
| C43 | H46 | 1.107182 |
| C43 | H44 | 1.105010 |
| C47 | H50 | 1.111116 |
| C47 | H48 | 1.106545 |
| C47 | H49 | 1.106538 |
| C51 | C52 | 1.539141 |
| C51 | C64 | 1.542144 |
| C51 | H67 | 1.114589 |
| C52 | C55 | 1.538695 |
| C52 | H53 | 1.107334 |
| C52 | H54 | 1.110112 |
| C55 | C57 | 1.534052 |
| C55 | H63 | 1.112962 |
| C55 | H56 | 1.110720 |
| C57 | H58 | 1.114061 |
| C57 | C60 | 1.533297 |
| C57 | H59 | 1.110580 |
| C60 | C64 | 1.533584 |
| C60 | H62 | 1.112004 |
| C60 | H61 | 1.110488 |
| C64 | H66 | 1.107635 |
| C64 | H65 | 1.112900 |
Solvation input
| CPCM Dielectric | -0.01157116Eh |
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 | -1553.61657593 | Eh |
| Nuclear Repulsion | 3542.53888725 | Eh |
| Electronic Energy | -5096.15546318 | Eh |
| One Electron Energy | -9228.44873823 | Eh |
| Two Electron Energy | 4132.29327504 | Eh |
| Potential Energy | -3022.68431295 | Eh |
| Kinetic Energy | 1469.06773702 | Eh |
| Virial Ratio | 2.05755272 | |
| MP2 Energy | -1556.08461729 | Eh |
| Dispersion correction | -0.061187031 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.73898 | -59.21296 | 0.52602 |
| y | 101.04033 | -100.36871 | 0.67163 |
| z | 5.02533 | -5.29302 | -0.26769 |
| μ [Debye] | 2.27266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1553.61657593 | Eh |
| CPCM Dielectric | -0.01157116 | Eh |
| Nuclear Repulsion | 3542.53888725 | Eh |
| MP2 Energy | -1556.08461729 | Eh |
| Dispersion correction | -0.061187031 | Eh |
Report data
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