GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome21-t4/3e-pcy3-6ome21-t4-orcasp 3e_pcy3_6ome21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5710 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.022428 |
| Pd1 | O4 | 2.028016 |
| Pd1 | P23 | 2.224833 |
| O2 | H3 | 0.977578 |
| O4 | H6 | 0.977674 |
| H5 | C7 | 1.098649 |
| C7 | C8 | 1.395096 |
| C7 | C9 | 1.435547 |
| C8 | H19 | 1.100827 |
| C8 | C12 | 1.422658 |
| C9 | C10 | 1.389387 |
| C9 | H17 | 1.099415 |
| C10 | H18 | 1.100946 |
| C10 | C11 | 1.428294 |
| C11 | C16 | 1.418738 |
| C11 | C12 | 1.449204 |
| C12 | C13 | 1.422685 |
| C13 | C14 | 1.386439 |
| C13 | H21 | 1.100841 |
| C14 | C15 | 1.428108 |
| C14 | H22 | 1.097908 |
| C15 | O75 | 1.360614 |
| C15 | C16 | 1.395811 |
| C16 | H20 | 1.099832 |
| P23 | C24 | 1.869848 |
| P23 | C41 | 1.860621 |
| P23 | C58 | 1.853431 |
| C24 | H37 | 1.114371 |
| C24 | C25 | 1.540374 |
| C24 | C38 | 1.542736 |
| C25 | C26 | 1.534127 |
| C25 | H35 | 1.109283 |
| C25 | H36 | 1.111301 |
| C26 | H27 | 1.110332 |
| C26 | H28 | 1.114034 |
| C26 | C29 | 1.532257 |
| C29 | C32 | 1.532416 |
| C29 | H30 | 1.110276 |
| C29 | H31 | 1.113734 |
| C32 | H33 | 1.113880 |
| C32 | H34 | 1.110262 |
| C32 | C38 | 1.533240 |
| C38 | H39 | 1.111989 |
| C38 | H40 | 1.109267 |
| C41 | C42 | 1.537846 |
| C41 | C54 | 1.539403 |
| C41 | H57 | 1.116333 |
| C42 | H43 | 1.111944 |
| C42 | C45 | 1.537470 |
| C42 | H44 | 1.108820 |
| C45 | H46 | 1.110435 |
| C45 | H53 | 1.112915 |
| C45 | C47 | 1.533855 |
| C47 | C50 | 1.533911 |
| C47 | H49 | 1.110232 |
| C47 | H48 | 1.113791 |
| C50 | H51 | 1.110309 |
| C50 | H52 | 1.112904 |
| C50 | C54 | 1.534458 |
| C54 | H55 | 1.112177 |
| C54 | H56 | 1.110464 |
| C58 | H71 | 1.113121 |
| C58 | C59 | 1.540311 |
| C58 | C72 | 1.536736 |
| C59 | H60 | 1.108312 |
| C59 | C62 | 1.534331 |
| C59 | H61 | 1.110866 |
| C62 | H63 | 1.110349 |
| C62 | H64 | 1.112591 |
| C62 | C65 | 1.534612 |
| C65 | H70 | 1.110457 |
| C65 | C67 | 1.534537 |
| C65 | H66 | 1.114003 |
| C67 | H68 | 1.113073 |
| C67 | C72 | 1.537195 |
| C67 | H69 | 1.110625 |
| C72 | H74 | 1.110439 |
| C72 | H73 | 1.112730 |
| O75 | C76 | 1.415265 |
| C76 | H77 | 1.113077 |
| C76 | H79 | 1.105818 |
| C76 | H78 | 1.113171 |
Solvation input
| CPCM Dielectric | -0.01405725Eh |
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 | -1822.22696898 | Eh |
| Nuclear Repulsion | 4467.80671010 | Eh |
| Electronic Energy | -6290.03367907 | Eh |
| One Electron Energy | -11439.13557155 | Eh |
| Two Electron Energy | 5149.10189248 | Eh |
| Potential Energy | -3558.87057939 | Eh |
| Kinetic Energy | 1736.64361041 | Eh |
| Virial Ratio | 2.04928090 | |
| MP2 Energy | -1825.15768037 | Eh |
| Dispersion correction | -0.067621995 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.53567 | -57.58302 | -0.04734 |
| y | 39.94003 | -39.71445 | 0.22558 |
| z | 84.63961 | -83.41985 | 1.21976 |
| μ [Debye] | 3.15525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1822.22696898 | Eh |
| CPCM Dielectric | -0.01405725 | Eh |
| Nuclear Repulsion | 4467.8067101 | Eh |
| MP2 Energy | -1825.15768037 | Eh |
| Dispersion correction | -0.067621995 | Eh |
Report data
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