GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-21-t4 9e-pcbu3-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/431 |
| 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 | C8 | 2.327902 |
| Pd1 | C7 | 2.394232 |
| Pd1 | O2 | 2.014704 |
| Pd1 | O4 | 2.017205 |
| Pd1 | P24 | 2.283067 |
| O2 | H3 | 0.978454 |
| O4 | H6 | 0.975049 |
| H5 | C7 | 1.099792 |
| C7 | C8 | 1.411309 |
| C7 | C9 | 1.431694 |
| C8 | H19 | 1.099003 |
| C8 | C12 | 1.441393 |
| C9 | H17 | 1.100054 |
| C9 | C10 | 1.383719 |
| C10 | C11 | 1.437155 |
| C10 | H18 | 1.101295 |
| C11 | C12 | 1.437860 |
| C11 | C16 | 1.420955 |
| C12 | C13 | 1.419227 |
| C13 | H22 | 1.101032 |
| C13 | C14 | 1.391248 |
| C14 | C15 | 1.417254 |
| C14 | H23 | 1.100365 |
| C15 | H20 | 1.100514 |
| C15 | C16 | 1.390988 |
| C16 | H21 | 1.101136 |
| P24 | C36 | 1.849289 |
| P24 | C25 | 1.844786 |
| P24 | C47 | 1.847320 |
| C25 | H35 | 1.112395 |
| C25 | C32 | 1.554730 |
| C25 | C26 | 1.556067 |
| C26 | H31 | 1.108286 |
| C26 | C27 | 1.550543 |
| C26 | H30 | 1.109770 |
| C27 | H29 | 1.109395 |
| C27 | H28 | 1.108348 |
| C27 | C32 | 1.550935 |
| C32 | H33 | 1.109621 |
| C32 | H34 | 1.108301 |
| C36 | H43 | 1.112351 |
| C36 | C37 | 1.555003 |
| C36 | C44 | 1.556153 |
| C37 | H39 | 1.108261 |
| C37 | C40 | 1.551099 |
| C37 | H38 | 1.110963 |
| C40 | H42 | 1.109300 |
| C40 | H41 | 1.108729 |
| C40 | C44 | 1.550012 |
| C44 | H45 | 1.109663 |
| C44 | H46 | 1.108571 |
| C47 | H57 | 1.112101 |
| C47 | C48 | 1.553960 |
| C47 | C54 | 1.555549 |
| C48 | H53 | 1.108101 |
| C48 | H49 | 1.110097 |
| C48 | C50 | 1.552409 |
| C50 | H51 | 1.108344 |
| C50 | H52 | 1.108679 |
| C50 | C54 | 1.552615 |
| C54 | H55 | 1.108389 |
| C54 | H56 | 1.107818 |
Solvation input
| CPCM Dielectric | -0.01202210Eh |
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 | -1472.81817035 | Eh |
| Nuclear Repulsion | 3008.92358199 | Eh |
| Electronic Energy | -4481.74175234 | Eh |
| One Electron Energy | -8055.15417134 | Eh |
| Two Electron Energy | 3573.41241901 | Eh |
| Potential Energy | -2861.54426006 | Eh |
| Kinetic Energy | 1388.72608971 | Eh |
| Virial Ratio | 2.06055340 | |
| MP2 Energy | -1475.08328932 | Eh |
| Dispersion correction | -0.050473073 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.25258 | -17.26447 | -0.01189 |
| y | -70.86813 | 69.49268 | -1.37545 |
| z | 20.13188 | -20.13852 | -0.00664 |
| μ [Debye] | 3.49630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1472.81817035 | Eh |
| CPCM Dielectric | -0.0120221 | Eh |
| Nuclear Repulsion | 3008.92358199 | Eh |
| MP2 Energy | -1475.08328932 | Eh |
| Dispersion correction | -0.050473073 | Eh |
Report data
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