GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-97-ts-hc4-lpd0/3e-pcy3-97-ts-hc4-lpd0-orcasp 3e-pcy3-97-ts-hc4-lpd0-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4780 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C38H47PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C19 | 2.042833 |
| Pd1 | C2 | 2.027211 |
| Pd1 | P36 | 2.334698 |
| C2 | C3 | 1.396233 |
| C2 | C4 | 1.431728 |
| C3 | H14 | 1.101316 |
| C3 | C7 | 1.424042 |
| C4 | H12 | 1.100221 |
| C4 | C5 | 1.386186 |
| C5 | C6 | 1.426790 |
| C5 | H13 | 1.101988 |
| C6 | C11 | 1.424093 |
| C6 | C7 | 1.444010 |
| C7 | C8 | 1.427927 |
| C8 | H17 | 1.101587 |
| C8 | C9 | 1.387338 |
| C9 | H18 | 1.100826 |
| C9 | C10 | 1.421617 |
| C10 | C11 | 1.388457 |
| C10 | H15 | 1.100498 |
| C11 | H16 | 1.101711 |
| C19 | C20 | 1.430238 |
| C19 | C34 | 1.396400 |
| C20 | H21 | 1.101251 |
| C20 | C22 | 1.386441 |
| C22 | H23 | 1.101982 |
| C22 | C24 | 1.426509 |
| C24 | C25 | 1.444547 |
| C24 | C32 | 1.424801 |
| C25 | C26 | 1.427353 |
| C25 | C34 | 1.424906 |
| C26 | C27 | 1.386814 |
| C26 | H31 | 1.101635 |
| C27 | C28 | 1.421899 |
| C27 | H30 | 1.100823 |
| C28 | H29 | 1.100647 |
| C28 | C32 | 1.387809 |
| C32 | H33 | 1.101604 |
| C34 | H35 | 1.102626 |
| P36 | C54 | 1.882042 |
| P36 | C71 | 1.895968 |
| P36 | C37 | 1.883174 |
| C37 | C38 | 1.538764 |
| C37 | C51 | 1.540486 |
| C37 | H50 | 1.114198 |
| C38 | H39 | 1.110632 |
| C38 | C41 | 1.536889 |
| C38 | H40 | 1.111036 |
| C41 | C44 | 1.534111 |
| C41 | H42 | 1.110411 |
| C41 | H43 | 1.113495 |
| C44 | H49 | 1.113614 |
| C44 | H45 | 1.110214 |
| C44 | C46 | 1.534411 |
| C46 | H47 | 1.113756 |
| C46 | C51 | 1.534696 |
| C46 | H48 | 1.110259 |
| C51 | H52 | 1.110740 |
| C51 | H53 | 1.110418 |
| C54 | C67 | 1.543784 |
| C54 | H70 | 1.114818 |
| C54 | C55 | 1.545683 |
| C55 | H56 | 1.106817 |
| C55 | H57 | 1.111946 |
| C55 | C58 | 1.535218 |
| C58 | H66 | 1.114094 |
| C58 | H59 | 1.110221 |
| C58 | C60 | 1.530750 |
| C60 | C62 | 1.531465 |
| C60 | H65 | 1.110284 |
| C60 | H61 | 1.111492 |
| C62 | H64 | 1.114134 |
| C62 | H63 | 1.110581 |
| C62 | C67 | 1.535607 |
| C67 | H68 | 1.111264 |
| C67 | H69 | 1.105477 |
| C71 | C84 | 1.548023 |
| C71 | C72 | 1.539990 |
| C71 | H87 | 1.111697 |
| C72 | H73 | 1.114065 |
| C72 | H74 | 1.108007 |
| C72 | C75 | 1.534953 |
| C75 | H83 | 1.110028 |
| C75 | H76 | 1.114826 |
| C75 | C77 | 1.534246 |
| C77 | C79 | 1.531786 |
| C77 | H78 | 1.109851 |
| C77 | H82 | 1.113846 |
| C79 | H80 | 1.109523 |
| C79 | H81 | 1.128734 |
| C79 | C84 | 1.533893 |
| C84 | H86 | 1.113278 |
| C84 | H85 | 1.110122 |
Solvation input
| CPCM Dielectric | -0.01453117Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1940.13208081 | Eh |
| Nuclear Repulsion | 5326.38792766 | Eh |
| Electronic Energy | -7266.52000847 | Eh |
| One Electron Energy | -13302.94574550 | Eh |
| Two Electron Energy | 6036.42573704 | Eh |
| Potential Energy | -3793.93003914 | Eh |
| Kinetic Energy | 1853.79795833 | Eh |
| Virial Ratio | 2.04657148 | |
| MP2 Energy | -1943.36857648 | Eh |
| Dispersion correction | -0.080746802 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.44125 | -65.52669 | 1.91457 |
| y | -37.11177 | 38.61721 | 1.50544 |
| z | 1.65491 | -1.28359 | 0.37132 |
| μ [Debye] | 6.26221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1940.13208081 | Eh |
| CPCM Dielectric | -0.01453117 | Eh |
| Nuclear Repulsion | 5326.38792766 | Eh |
| MP2 Energy | -1943.36857648 | Eh |
| Dispersion correction | -0.080746802 | Eh |
Report data
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