GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-19-t3 9e-pcbu3-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/435 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.021454 |
| Pd1 | O2 | 1.983270 |
| Pd1 | O4 | 2.197950 |
| Pd1 | P24 | 2.370294 |
| O2 | H3 | 0.977088 |
| O4 | H6 | 0.977912 |
| O4 | H5 | 0.988945 |
| C7 | C8 | 1.399166 |
| C7 | C9 | 1.432596 |
| C8 | C12 | 1.431251 |
| C8 | H19 | 1.106186 |
| C9 | H17 | 1.101920 |
| C9 | C10 | 1.386994 |
| C10 | H18 | 1.102501 |
| C10 | C11 | 1.426876 |
| C11 | C16 | 1.425228 |
| C11 | C12 | 1.442288 |
| C12 | C13 | 1.425642 |
| C13 | H22 | 1.102008 |
| C13 | C14 | 1.387790 |
| C14 | H23 | 1.100863 |
| C14 | C15 | 1.421084 |
| C15 | H20 | 1.100604 |
| C15 | C16 | 1.387742 |
| C16 | H21 | 1.101598 |
| P24 | C25 | 1.852214 |
| P24 | C47 | 1.844922 |
| P24 | C36 | 1.849620 |
| C25 | H35 | 1.110611 |
| C25 | C32 | 1.559331 |
| C25 | C26 | 1.556241 |
| C26 | H31 | 1.108062 |
| C26 | C27 | 1.550436 |
| C26 | H30 | 1.111583 |
| C27 | H28 | 1.109001 |
| C27 | C32 | 1.551054 |
| C27 | H29 | 1.108465 |
| C32 | H34 | 1.107683 |
| C32 | H33 | 1.108355 |
| C36 | H43 | 1.111353 |
| C36 | C37 | 1.556796 |
| C36 | C44 | 1.557877 |
| C37 | C40 | 1.549961 |
| C37 | H39 | 1.108503 |
| C37 | H38 | 1.110126 |
| C40 | C44 | 1.550923 |
| C40 | H42 | 1.109220 |
| C40 | H41 | 1.108511 |
| C44 | H46 | 1.108266 |
| C44 | H45 | 1.111137 |
| C47 | H57 | 1.109167 |
| C47 | C54 | 1.556920 |
| C47 | C48 | 1.557605 |
| C48 | H49 | 1.108779 |
| C48 | C50 | 1.552495 |
| C48 | H53 | 1.107685 |
| C50 | H51 | 1.108847 |
| C50 | C54 | 1.551874 |
| C50 | H52 | 1.107917 |
| C54 | H55 | 1.110198 |
| C54 | H56 | 1.108466 |
Solvation input
| CPCM Dielectric | -0.01380767Eh |
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 | -1472.81864033 | Eh |
| Nuclear Repulsion | 2816.82482102 | Eh |
| Electronic Energy | -4289.64346135 | Eh |
| One Electron Energy | -7670.72330194 | Eh |
| Two Electron Energy | 3381.07984059 | Eh |
| Potential Energy | -2861.52698436 | Eh |
| Kinetic Energy | 1388.70834403 | Eh |
| Virial Ratio | 2.06056729 | |
| MP2 Energy | -1475.07577176 | Eh |
| Dispersion correction | -0.047621890 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.13237 | -24.37200 | 1.76037 |
| y | 10.51548 | -8.71632 | 1.79915 |
| z | 4.36812 | -4.14714 | 0.22098 |
| μ [Debye] | 6.42259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1472.81864033 | Eh |
| CPCM Dielectric | -0.01380767 | Eh |
| Nuclear Repulsion | 2816.82482102 | Eh |
| MP2 Energy | -1475.07577176 | Eh |
| Dispersion correction | -0.047621890 | Eh |
Report data
This HTML file
