GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-11-c4 2g-pcy3-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1842 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.260035 |
| Pd1 | C8 | 2.242372 |
| Pd1 | P24 | 2.326963 |
| Pd1 | O2 | 1.986514 |
| Pd1 | O4 | 2.039984 |
| O2 | H3 | 0.987970 |
| O4 | H5 | 0.978859 |
| H6 | C7 | 1.100667 |
| C7 | C9 | 1.439945 |
| C7 | C8 | 1.419492 |
| C8 | H19 | 1.100126 |
| C8 | C12 | 1.446486 |
| C9 | H17 | 1.100147 |
| C9 | C10 | 1.376951 |
| C10 | C11 | 1.440451 |
| C10 | H18 | 1.101710 |
| C11 | C12 | 1.436295 |
| C11 | C16 | 1.419770 |
| C12 | C13 | 1.417611 |
| C13 | C14 | 1.393250 |
| C13 | H22 | 1.100979 |
| C14 | C15 | 1.414734 |
| C14 | H23 | 1.100457 |
| C15 | C16 | 1.392643 |
| C15 | H20 | 1.100390 |
| C16 | H21 | 1.101427 |
| P24 | C25 | 1.864568 |
| P24 | C59 | 1.878801 |
| P24 | C42 | 1.885439 |
| C25 | C26 | 1.541752 |
| C25 | H38 | 1.112209 |
| C25 | C39 | 1.537020 |
| C26 | C27 | 1.534521 |
| C26 | H36 | 1.108878 |
| C26 | H37 | 1.110030 |
| C27 | H29 | 1.112533 |
| C27 | C30 | 1.534589 |
| C27 | H28 | 1.110439 |
| C30 | H31 | 1.110397 |
| C30 | C33 | 1.534369 |
| C30 | H32 | 1.114064 |
| C33 | C39 | 1.537436 |
| C33 | H34 | 1.113033 |
| C33 | H35 | 1.110625 |
| C39 | H41 | 1.110152 |
| C39 | H40 | 1.112333 |
| C42 | C43 | 1.541876 |
| C42 | C55 | 1.543679 |
| C42 | H58 | 1.112274 |
| C43 | H45 | 1.109369 |
| C43 | H44 | 1.110137 |
| C43 | C46 | 1.534815 |
| C46 | C48 | 1.530334 |
| C46 | H47 | 1.110288 |
| C46 | H54 | 1.109758 |
| C48 | C51 | 1.531201 |
| C48 | H49 | 1.113733 |
| C48 | H50 | 1.110258 |
| C51 | H52 | 1.110384 |
| C51 | H53 | 1.113685 |
| C51 | C55 | 1.535732 |
| C55 | H57 | 1.107900 |
| C55 | H56 | 1.110934 |
| C59 | C73 | 1.541343 |
| C59 | H72 | 1.111968 |
| C59 | C60 | 1.539578 |
| C60 | H62 | 1.110146 |
| C60 | H61 | 1.109087 |
| C60 | C63 | 1.535131 |
| C63 | H64 | 1.110191 |
| C63 | C66 | 1.532735 |
| C63 | H65 | 1.114363 |
| C66 | H71 | 1.110331 |
| C66 | C68 | 1.532712 |
| C66 | H67 | 1.112993 |
| C68 | H70 | 1.110530 |
| C68 | H69 | 1.113892 |
| C68 | C73 | 1.533663 |
| C73 | H74 | 1.112642 |
| C73 | H75 | 1.110894 |
Solvation input
| CPCM Dielectric | -0.01369308Eh |
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 | -1707.97787463 | Eh |
| Nuclear Repulsion | 4221.21656110 | Eh |
| Electronic Energy | -5929.19443573 | Eh |
| One Electron Energy | -10789.37512031 | Eh |
| Two Electron Energy | 4860.18068458 | Eh |
| Potential Energy | -3330.71388891 | Eh |
| Kinetic Energy | 1622.73601429 | Eh |
| Virial Ratio | 2.05252971 | |
| MP2 Energy | -1710.73835397 | Eh |
| Dispersion correction | -0.066961970 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.36797 | 2.40515 | -1.96282 |
| y | -150.43474 | 147.64663 | -2.78811 |
| z | -51.14278 | 50.50465 | -0.63813 |
| μ [Debye] | 8.81731 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1707.97787463 | Eh |
| CPCM Dielectric | -0.01369308 | Eh |
| Nuclear Repulsion | 4221.2165611 | Eh |
| MP2 Energy | -1710.73835397 | Eh |
| Dispersion correction | -0.066961970 | Eh |
Report data
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