GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-21-t4 3m-tbudavephos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/905 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.048972 |
| Pd1 | O2 | 2.016765 |
| Pd1 | P24 | 2.295113 |
| O2 | H3 | 0.978232 |
| O4 | H6 | 0.978045 |
| H5 | C7 | 1.100244 |
| C7 | C9 | 1.429750 |
| C7 | C8 | 1.406566 |
| C8 | H19 | 1.100378 |
| C8 | C12 | 1.437126 |
| C9 | H17 | 1.099696 |
| C9 | C10 | 1.383574 |
| C10 | H18 | 1.101321 |
| C10 | C11 | 1.434885 |
| C11 | C12 | 1.439367 |
| C11 | C16 | 1.422101 |
| C12 | C13 | 1.420793 |
| C13 | H22 | 1.100771 |
| C13 | C14 | 1.389636 |
| C14 | C15 | 1.418339 |
| C14 | H23 | 1.100480 |
| C15 | H20 | 1.100568 |
| C15 | C16 | 1.389632 |
| C16 | H21 | 1.101173 |
| P24 | C38 | 1.925972 |
| P24 | C51 | 1.858906 |
| P24 | C25 | 1.939600 |
| C25 | C26 | 1.544215 |
| C25 | C34 | 1.538228 |
| C25 | C30 | 1.539594 |
| C26 | H28 | 1.106894 |
| C26 | H27 | 1.111242 |
| C26 | H29 | 1.106197 |
| C30 | H33 | 1.107351 |
| C30 | H32 | 1.111162 |
| C30 | H31 | 1.109205 |
| C34 | H35 | 1.106662 |
| C34 | H37 | 1.106057 |
| C34 | H36 | 1.110880 |
| C38 | C43 | 1.538342 |
| C38 | C39 | 1.540872 |
| C38 | C47 | 1.541168 |
| C39 | H40 | 1.107588 |
| C39 | H41 | 1.111151 |
| C39 | H42 | 1.109463 |
| C43 | H46 | 1.104337 |
| C43 | H44 | 1.111008 |
| C43 | H45 | 1.106637 |
| C47 | H49 | 1.108797 |
| C47 | H48 | 1.111041 |
| C47 | H50 | 1.109573 |
| C51 | C78 | 1.417030 |
| C51 | C52 | 1.427037 |
| C52 | C72 | 1.417302 |
| C52 | C53 | 1.492404 |
| C53 | C62 | 1.436763 |
| C53 | C54 | 1.408243 |
| C54 | H61 | 1.095985 |
| C54 | C55 | 1.404955 |
| C55 | C57 | 1.399833 |
| C55 | H56 | 1.099180 |
| C57 | H58 | 1.101293 |
| C57 | C59 | 1.401805 |
| C59 | H60 | 1.098213 |
| C59 | C62 | 1.421071 |
| C62 | N63 | 1.400012 |
| N63 | C68 | 1.457353 |
| N63 | C64 | 1.445667 |
| C64 | H65 | 1.107662 |
| C64 | H66 | 1.109784 |
| C64 | H67 | 1.119585 |
| C68 | H71 | 1.112353 |
| C68 | H70 | 1.102566 |
| C68 | H69 | 1.114743 |
| C72 | C74 | 1.396036 |
| C72 | H73 | 1.099443 |
| C74 | H75 | 1.100645 |
| C74 | C76 | 1.402769 |
| C76 | H77 | 1.100337 |
| C76 | C78 | 1.398085 |
| C78 | H79 | 1.096325 |
Solvation input
| CPCM Dielectric | -0.01546423Eh |
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 | -1913.91970619 | Eh |
| Nuclear Repulsion | 5101.91878939 | Eh |
| Electronic Energy | -7015.83849558 | Eh |
| One Electron Energy | -12827.71735592 | Eh |
| Two Electron Energy | 5811.87886034 | Eh |
| Potential Energy | -3741.70685718 | Eh |
| Kinetic Energy | 1827.78715099 | Eh |
| Virial Ratio | 2.04712395 | |
| MP2 Energy | -1917.02173435 | Eh |
| Dispersion correction | -0.079431154 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.33908 | -66.87329 | 0.46579 |
| y | -20.08238 | 20.12322 | 0.04084 |
| z | -9.73646 | 9.31744 | -0.41902 |
| μ [Debye] | 1.59588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1913.91970619 | Eh |
| CPCM Dielectric | -0.01546423 | Eh |
| Nuclear Repulsion | 5101.91878939 | Eh |
| MP2 Energy | -1917.02173435 | Eh |
| Dispersion correction | -0.079431154 | Eh |
Report data
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