GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-24-t5 3k-tbujohnphos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1024 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.996684 |
| Pd1 | C10 | 2.022926 |
| Pd1 | O2 | 2.197846 |
| Pd1 | P31 | 2.443096 |
| O2 | B4 | 1.468784 |
| O2 | H3 | 0.976012 |
| B4 | O7 | 1.711580 |
| B4 | O5 | 1.423586 |
| B4 | O6 | 1.408663 |
| O5 | H30 | 0.971105 |
| O6 | H29 | 0.971186 |
| O7 | H9 | 0.988626 |
| O7 | H8 | 1.005971 |
| C10 | C11 | 1.399403 |
| C10 | C12 | 1.437149 |
| C11 | H22 | 1.101976 |
| C11 | C15 | 1.430853 |
| C12 | C13 | 1.386738 |
| C12 | H20 | 1.099496 |
| C13 | C14 | 1.427605 |
| C13 | H21 | 1.102467 |
| C14 | C19 | 1.424878 |
| C14 | C15 | 1.441594 |
| C15 | C16 | 1.425384 |
| C16 | C17 | 1.387887 |
| C16 | H25 | 1.101819 |
| C17 | H26 | 1.100802 |
| C17 | C18 | 1.421010 |
| C18 | H23 | 1.100667 |
| C18 | C19 | 1.388131 |
| C19 | H24 | 1.101589 |
| O27 | H28 | 0.977291 |
| P31 | C32 | 1.868053 |
| P31 | C66 | 1.925810 |
| P31 | C53 | 1.944368 |
| C32 | C51 | 1.415819 |
| C32 | C33 | 1.430312 |
| C33 | C34 | 1.494178 |
| C33 | C45 | 1.418816 |
| C34 | C35 | 1.414687 |
| C34 | C43 | 1.414993 |
| C35 | H42 | 1.100075 |
| C35 | C36 | 1.406010 |
| C36 | H37 | 1.101189 |
| C36 | C38 | 1.407540 |
| C38 | H39 | 1.100900 |
| C38 | C40 | 1.402970 |
| C40 | C43 | 1.403411 |
| C40 | H41 | 1.099821 |
| C43 | H44 | 1.094790 |
| C45 | C47 | 1.396719 |
| C45 | H46 | 1.100048 |
| C47 | C49 | 1.401167 |
| C47 | H48 | 1.100435 |
| C49 | H50 | 1.100405 |
| C49 | C51 | 1.398867 |
| C51 | H52 | 1.095967 |
| C53 | C58 | 1.544962 |
| C53 | C62 | 1.540186 |
| C53 | C54 | 1.537696 |
| C54 | H56 | 1.111227 |
| C54 | H57 | 1.106646 |
| C54 | H55 | 1.105866 |
| C58 | H59 | 1.106342 |
| C58 | H60 | 1.111186 |
| C58 | H61 | 1.108683 |
| C62 | H65 | 1.106121 |
| C62 | H63 | 1.110970 |
| C62 | H64 | 1.106966 |
| C66 | C67 | 1.541017 |
| C66 | C71 | 1.536189 |
| C66 | C75 | 1.541056 |
| C67 | H69 | 1.111277 |
| C67 | H68 | 1.107193 |
| C67 | H70 | 1.109945 |
| C71 | H72 | 1.104909 |
| C71 | H73 | 1.111282 |
| C71 | H74 | 1.107169 |
| C75 | H78 | 1.109775 |
| C75 | H76 | 1.111068 |
| C75 | H77 | 1.108597 |
Solvation input
| CPCM Dielectric | -0.01712120Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2032.28783264 | Eh |
| Nuclear Repulsion | 5258.20724421 | Eh |
| Electronic Energy | -7290.49507685 | Eh |
| One Electron Energy | -13306.25168561 | Eh |
| Two Electron Energy | 6015.75660877 | Eh |
| Potential Energy | -3978.34501076 | Eh |
| Kinetic Energy | 1946.05717813 | Eh |
| Virial Ratio | 2.04431044 | |
| MP2 Energy | -2035.50368894 | Eh |
| Dispersion correction | -0.077082177 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.94272 | -38.32532 | 1.61741 |
| y | 7.59373 | -6.78442 | 0.80931 |
| z | 22.58398 | -21.25518 | 1.32880 |
| μ [Debye] | 5.70445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.28783264 | Eh |
| CPCM Dielectric | -0.0171212 | Eh |
| Nuclear Repulsion | 5258.20724421 | Eh |
| MP2 Energy | -2035.50368894 | Eh |
| Dispersion correction | -0.077082177 | Eh |
Report data
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