GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-09-c3/3l-phdavephos-09-c3-orcasp 3l-phdavephos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4352 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H34NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.975629 |
| Pd1 | O4 | 2.051409 |
| Pd1 | P24 | 2.267822 |
| Pd1 | O2 | 2.273523 |
| O2 | H3 | 0.982823 |
| O2 | H6 | 1.032568 |
| O4 | H5 | 0.976020 |
| C7 | C8 | 1.392301 |
| C7 | C9 | 1.427134 |
| C8 | H19 | 1.101568 |
| C8 | C12 | 1.426255 |
| C9 | H17 | 1.100624 |
| C9 | C10 | 1.388638 |
| C10 | H18 | 1.102296 |
| C10 | C11 | 1.425431 |
| C11 | C16 | 1.425893 |
| C11 | C12 | 1.442964 |
| C12 | C13 | 1.426624 |
| C13 | H22 | 1.101410 |
| C13 | C14 | 1.386920 |
| C14 | C15 | 1.422245 |
| C14 | H23 | 1.100997 |
| C15 | H20 | 1.100772 |
| C15 | C16 | 1.387555 |
| C16 | H21 | 1.101857 |
| P24 | C36 | 1.838837 |
| P24 | C25 | 1.851165 |
| P24 | C47 | 1.857229 |
| C25 | C34 | 1.409791 |
| C25 | C26 | 1.410075 |
| C26 | C28 | 1.402573 |
| C26 | H27 | 1.099900 |
| C28 | H29 | 1.100788 |
| C28 | C30 | 1.404850 |
| C30 | C32 | 1.403399 |
| C30 | H31 | 1.100774 |
| C32 | H33 | 1.100484 |
| C32 | C34 | 1.403094 |
| C34 | H35 | 1.101614 |
| C36 | C37 | 1.411682 |
| C36 | C45 | 1.406994 |
| C37 | H38 | 1.100301 |
| C37 | C39 | 1.399472 |
| C39 | C41 | 1.405077 |
| C39 | H40 | 1.100002 |
| C41 | C43 | 1.402002 |
| C41 | H42 | 1.100168 |
| C43 | C45 | 1.404958 |
| C43 | H44 | 1.100690 |
| C45 | H46 | 1.100296 |
| C47 | C48 | 1.414469 |
| C47 | C56 | 1.421772 |
| C48 | C49 | 1.400154 |
| C48 | H55 | 1.100162 |
| C49 | C51 | 1.403965 |
| C49 | H50 | 1.100467 |
| C51 | H52 | 1.100670 |
| C51 | C53 | 1.398844 |
| C53 | C56 | 1.413538 |
| C53 | H54 | 1.099647 |
| C56 | C57 | 1.490423 |
| C57 | C58 | 1.409944 |
| C57 | C66 | 1.430108 |
| C58 | C60 | 1.403553 |
| C58 | H59 | 1.100099 |
| C60 | C62 | 1.398548 |
| C60 | H61 | 1.098483 |
| C62 | C64 | 1.405056 |
| C62 | H63 | 1.100347 |
| C64 | H65 | 1.097935 |
| C64 | C66 | 1.420684 |
| C66 | N67 | 1.406144 |
| N67 | C72 | 1.448712 |
| N67 | C68 | 1.457656 |
| C68 | H70 | 1.117292 |
| C68 | H71 | 1.109306 |
| C68 | H69 | 1.101338 |
| C72 | H73 | 1.108978 |
| C72 | H75 | 1.119760 |
| C72 | H74 | 1.107311 |
Solvation input
| CPCM Dielectric | -0.02012719Eh |
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 | -2061.19920044 | Eh |
| Nuclear Repulsion | 5479.41632916 | Eh |
| Electronic Energy | -7540.61552959 | Eh |
| One Electron Energy | -13778.86826751 | Eh |
| Two Electron Energy | 6238.25273791 | Eh |
| Potential Energy | -4035.71208783 | Eh |
| Kinetic Energy | 1974.51288739 | Eh |
| Virial Ratio | 2.04390263 | |
| MP2 Energy | -2064.49563281 | Eh |
| Dispersion correction | -0.080818282 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.85738 | -11.21084 | 1.64654 |
| y | 89.84397 | -87.32372 | 2.52026 |
| z | -56.90963 | 56.12776 | -0.78187 |
| μ [Debye] | 7.90581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2061.19920044 | Eh |
| CPCM Dielectric | -0.02012719 | Eh |
| Nuclear Repulsion | 5479.41632916 | Eh |
| MP2 Energy | -2064.49563281 | Eh |
| Dispersion correction | -0.080818282 | Eh |
Report data
This HTML file
