GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-09-c3 3m-tbudavephos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/926 |
| 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 | C7 | 1.978309 |
| Pd1 | O4 | 2.059559 |
| Pd1 | P24 | 2.313275 |
| O2 | H3 | 0.981670 |
| O2 | H6 | 1.042877 |
| O4 | H5 | 0.975844 |
| C7 | C9 | 1.431523 |
| C7 | C8 | 1.392129 |
| C8 | C12 | 1.427482 |
| C8 | H19 | 1.100569 |
| C9 | H17 | 1.100072 |
| C9 | C10 | 1.388802 |
| C10 | H18 | 1.102220 |
| C10 | C11 | 1.424706 |
| C11 | C12 | 1.442794 |
| C11 | C16 | 1.425376 |
| C12 | C13 | 1.426906 |
| C13 | H22 | 1.101726 |
| C13 | C14 | 1.387186 |
| C14 | C15 | 1.421892 |
| C14 | H23 | 1.100920 |
| C15 | H20 | 1.100653 |
| C15 | C16 | 1.387465 |
| C16 | H21 | 1.101725 |
| P24 | C25 | 1.941313 |
| P24 | C51 | 1.873489 |
| P24 | C38 | 1.934012 |
| C25 | C26 | 1.537361 |
| C25 | C34 | 1.539978 |
| C25 | C30 | 1.542860 |
| C26 | H28 | 1.105926 |
| C26 | H27 | 1.111068 |
| C26 | H29 | 1.106478 |
| C30 | H31 | 1.106714 |
| C30 | H33 | 1.109507 |
| C30 | H32 | 1.110881 |
| C34 | H35 | 1.108625 |
| C34 | H37 | 1.107515 |
| C34 | H36 | 1.110903 |
| C38 | C39 | 1.539117 |
| C38 | C47 | 1.538617 |
| C38 | C43 | 1.538541 |
| C39 | H40 | 1.109062 |
| C39 | H42 | 1.110591 |
| C39 | H41 | 1.104585 |
| C43 | H46 | 1.104095 |
| C43 | H44 | 1.110558 |
| C43 | H45 | 1.107529 |
| C47 | H48 | 1.104925 |
| C47 | H49 | 1.110939 |
| C47 | H50 | 1.105808 |
| C51 | C52 | 1.427139 |
| C51 | C78 | 1.417438 |
| C52 | C72 | 1.418161 |
| C52 | C53 | 1.490897 |
| C53 | C54 | 1.408565 |
| C53 | C62 | 1.436886 |
| C54 | C55 | 1.404236 |
| C54 | H61 | 1.097191 |
| C55 | H56 | 1.098895 |
| C55 | C57 | 1.397099 |
| C57 | C59 | 1.402165 |
| C57 | H58 | 1.100079 |
| C59 | C62 | 1.418897 |
| C59 | H60 | 1.098080 |
| C62 | N63 | 1.410103 |
| N63 | C64 | 1.447684 |
| N63 | C68 | 1.457158 |
| C64 | H67 | 1.109593 |
| C64 | H65 | 1.119901 |
| C64 | H66 | 1.107315 |
| C68 | H69 | 1.101660 |
| C68 | H71 | 1.117012 |
| C68 | H70 | 1.110312 |
| C72 | C74 | 1.395358 |
| C72 | H73 | 1.098945 |
| C74 | H75 | 1.100606 |
| C74 | C76 | 1.402691 |
| C76 | H77 | 1.100412 |
| C76 | C78 | 1.397963 |
| C78 | H79 | 1.094653 |
Solvation input
| CPCM Dielectric | -0.01738525Eh |
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 | -1913.92527658 | Eh |
| Nuclear Repulsion | 5031.84583957 | Eh |
| Electronic Energy | -6945.77111615 | Eh |
| One Electron Energy | -12686.16302508 | Eh |
| Two Electron Energy | 5740.39190893 | Eh |
| Potential Energy | -3741.78050918 | Eh |
| Kinetic Energy | 1827.85523260 | Eh |
| Virial Ratio | 2.04708800 | |
| MP2 Energy | -1917.03406328 | Eh |
| Dispersion correction | -0.079043139 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.71765 | -31.75165 | 1.96600 |
| y | -52.36658 | 50.46571 | -1.90088 |
| z | 64.71742 | -63.93239 | 0.78503 |
| μ [Debye] | 7.23175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1913.92527658 | Eh |
| CPCM Dielectric | -0.01738525 | Eh |
| Nuclear Repulsion | 5031.84583957 | Eh |
| MP2 Energy | -1917.03406328 | Eh |
| Dispersion correction | -0.079043139 | Eh |
Report data
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