GENERAL INFO
| Title: | /3f-davephos/3f-davephos-09-c3 3f-davephos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1225 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H46NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.977468 |
| Pd1 | O4 | 2.057284 |
| Pd1 | O2 | 2.273905 |
| Pd1 | P24 | 2.278773 |
| O2 | H6 | 1.043457 |
| O2 | H3 | 0.982169 |
| O4 | H5 | 0.975997 |
| C7 | C9 | 1.430082 |
| C7 | C8 | 1.393943 |
| C8 | C12 | 1.428697 |
| C8 | H19 | 1.100634 |
| C9 | H17 | 1.099263 |
| C9 | C10 | 1.387581 |
| C10 | H18 | 1.102182 |
| C10 | C11 | 1.425801 |
| C11 | C12 | 1.442584 |
| C11 | C16 | 1.425203 |
| C12 | C13 | 1.426796 |
| C13 | H22 | 1.101874 |
| C13 | C14 | 1.387652 |
| C14 | C15 | 1.421584 |
| C14 | H23 | 1.100915 |
| C15 | H20 | 1.100640 |
| C15 | C16 | 1.387840 |
| C16 | H21 | 1.101718 |
| P24 | C59 | 1.861569 |
| P24 | C25 | 1.877138 |
| P24 | C42 | 1.874958 |
| C25 | H41 | 1.112930 |
| C25 | C38 | 1.539157 |
| C25 | C26 | 1.539252 |
| C26 | C27 | 1.534504 |
| C26 | H36 | 1.113954 |
| C26 | H37 | 1.110026 |
| C27 | H28 | 1.110183 |
| C27 | H35 | 1.113725 |
| C27 | C29 | 1.532779 |
| C29 | H31 | 1.113025 |
| C29 | H30 | 1.110207 |
| C29 | C32 | 1.532928 |
| C32 | H34 | 1.113870 |
| C32 | H33 | 1.110259 |
| C32 | C38 | 1.534986 |
| C38 | H39 | 1.112088 |
| C38 | H40 | 1.109304 |
| C42 | C44 | 1.536113 |
| C42 | H43 | 1.111913 |
| C42 | C56 | 1.538095 |
| C44 | H45 | 1.109768 |
| C44 | C46 | 1.538282 |
| C44 | H55 | 1.111158 |
| C46 | H47 | 1.113048 |
| C46 | H48 | 1.110447 |
| C46 | C49 | 1.533939 |
| C49 | H53 | 1.110173 |
| C49 | C50 | 1.533462 |
| C49 | H54 | 1.113740 |
| C50 | H52 | 1.110223 |
| C50 | C56 | 1.534813 |
| C50 | H51 | 1.112561 |
| C56 | H58 | 1.113360 |
| C56 | H57 | 1.107611 |
| C59 | C86 | 1.416566 |
| C59 | C60 | 1.423412 |
| C60 | C80 | 1.416297 |
| C60 | C61 | 1.490566 |
| C61 | C62 | 1.407825 |
| C61 | C70 | 1.434513 |
| C62 | H63 | 1.098687 |
| C62 | C64 | 1.403720 |
| C64 | H65 | 1.099082 |
| C64 | C66 | 1.397930 |
| C66 | H67 | 1.100161 |
| C66 | C68 | 1.402567 |
| C68 | H69 | 1.098154 |
| C68 | C70 | 1.419242 |
| C70 | N71 | 1.408854 |
| N71 | C76 | 1.448121 |
| N71 | C72 | 1.456951 |
| C72 | H75 | 1.116970 |
| C72 | H74 | 1.101411 |
| C72 | H73 | 1.110112 |
| C76 | H78 | 1.109430 |
| C76 | H79 | 1.119901 |
| C76 | H77 | 1.107277 |
| C80 | C82 | 1.396751 |
| C80 | H81 | 1.099208 |
| C82 | H83 | 1.100624 |
| C82 | C84 | 1.403837 |
| C84 | H85 | 1.100459 |
| C84 | C86 | 1.398605 |
| C86 | H87 | 1.098330 |
Solvation input
| CPCM Dielectric | -0.01732110Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2068.31598794 | Eh |
| Nuclear Repulsion | 5828.06012395 | Eh |
| Electronic Energy | -7896.37611188 | Eh |
| One Electron Energy | -14483.55521354 | Eh |
| Two Electron Energy | 6587.17910166 | Eh |
| Potential Energy | -4049.90264923 | Eh |
| Kinetic Energy | 1981.58666130 | Eh |
| Virial Ratio | 2.04376762 | |
| MP2 Energy | -2071.70877696 | Eh |
| Dispersion correction | -0.084793755 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.79691 | -2.25693 | 1.53999 |
| y | 84.01804 | -82.12292 | 1.89513 |
| z | -75.76123 | 74.27528 | -1.48595 |
| μ [Debye] | 7.26576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2068.31598794 | Eh |
| CPCM Dielectric | -0.0173211 | Eh |
| Nuclear Repulsion | 5828.06012395 | Eh |
| MP2 Energy | -2071.70877696 | Eh |
| Dispersion correction | -0.084793755 | Eh |
Report data
This HTML file
