GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-20-ts-t3-t4/3l-phdavephos-20-ts-t3-t4-orcasp 3l-phdavephos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4330 |
| 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 | O2 | 2.000175 |
| Pd1 | C7 | 2.190769 |
| Pd1 | O4 | 2.114386 |
| Pd1 | H5 | 1.929577 |
| Pd1 | P24 | 2.296254 |
| O2 | H3 | 0.977636 |
| O4 | H6 | 0.983209 |
| O4 | H5 | 1.310085 |
| H5 | C7 | 1.363374 |
| C7 | C8 | 1.398717 |
| C7 | C9 | 1.435308 |
| C8 | C12 | 1.424409 |
| C8 | H19 | 1.101390 |
| C9 | H17 | 1.101662 |
| C9 | C10 | 1.384999 |
| C10 | C11 | 1.428462 |
| C10 | H18 | 1.101867 |
| C11 | C12 | 1.444685 |
| C11 | C16 | 1.425025 |
| C12 | C13 | 1.426799 |
| C13 | C14 | 1.386537 |
| C13 | H22 | 1.101575 |
| C14 | C15 | 1.421892 |
| C14 | H23 | 1.100566 |
| C15 | H20 | 1.100751 |
| C15 | C16 | 1.387859 |
| C16 | H21 | 1.101356 |
| P24 | C36 | 1.851527 |
| P24 | C25 | 1.836134 |
| P24 | C47 | 1.853501 |
| C25 | C34 | 1.410253 |
| C25 | C26 | 1.412524 |
| C26 | C28 | 1.403536 |
| C26 | H27 | 1.104483 |
| C28 | C30 | 1.404225 |
| C28 | H29 | 1.100984 |
| C30 | H31 | 1.100876 |
| C30 | C32 | 1.404507 |
| C32 | C34 | 1.403592 |
| C32 | H33 | 1.100950 |
| C34 | H35 | 1.099474 |
| C36 | C37 | 1.408447 |
| C36 | C45 | 1.413591 |
| C37 | C39 | 1.405173 |
| C37 | H38 | 1.099821 |
| C39 | H40 | 1.100885 |
| C39 | C41 | 1.402481 |
| C41 | H42 | 1.100832 |
| C41 | C43 | 1.405980 |
| C43 | H44 | 1.100887 |
| C43 | C45 | 1.401089 |
| C45 | H46 | 1.102870 |
| C47 | C48 | 1.411959 |
| C47 | C56 | 1.424103 |
| C48 | C49 | 1.401168 |
| C48 | H55 | 1.100308 |
| C49 | H50 | 1.100304 |
| C49 | C51 | 1.401808 |
| C51 | H52 | 1.100585 |
| C51 | C53 | 1.399868 |
| C53 | H54 | 1.100603 |
| C53 | C56 | 1.414961 |
| C56 | C57 | 1.489067 |
| C57 | C58 | 1.411792 |
| C57 | C66 | 1.428838 |
| C58 | H59 | 1.101463 |
| C58 | C60 | 1.403425 |
| C60 | H61 | 1.099597 |
| C60 | C62 | 1.402372 |
| C62 | H63 | 1.100995 |
| C62 | C64 | 1.400186 |
| C64 | H65 | 1.096992 |
| C64 | C66 | 1.417153 |
| C66 | N67 | 1.406843 |
| N67 | C72 | 1.458231 |
| N67 | C68 | 1.455516 |
| C68 | H70 | 1.107154 |
| C68 | H69 | 1.118545 |
| C68 | H71 | 1.110892 |
| C72 | H75 | 1.117761 |
| C72 | H73 | 1.108166 |
| C72 | H74 | 1.104676 |
Solvation input
| CPCM Dielectric | -0.01677533Eh |
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 | -2061.14708164 | Eh |
| Nuclear Repulsion | 5412.00278438 | Eh |
| Electronic Energy | -7473.14986602 | Eh |
| One Electron Energy | -13644.46079268 | Eh |
| Two Electron Energy | 6171.31092666 | Eh |
| Potential Energy | -4035.59565730 | Eh |
| Kinetic Energy | 1974.44857566 | Eh |
| Virial Ratio | 2.04391024 | |
| MP2 Energy | -2064.43926451 | Eh |
| Dispersion correction | -0.078333275 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.56597 | -37.40905 | 1.15693 |
| y | -21.96847 | 21.84980 | -0.11867 |
| z | -42.59796 | 41.74304 | -0.85492 |
| μ [Debye] | 3.66887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2061.14708164 | Eh |
| CPCM Dielectric | -0.01677533 | Eh |
| Nuclear Repulsion | 5412.00278438 | Eh |
| MP2 Energy | -2064.43926451 | Eh |
| Dispersion correction | -0.078333275 | Eh |
Report data
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