GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-orcasp 3e_pcy3_6ome05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5742 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.149472 |
| Pd1 | C9 | 1.981658 |
| Pd1 | P27 | 2.241365 |
| Pd1 | O7 | 2.189029 |
| O2 | H3 | 0.976816 |
| O2 | B4 | 1.545921 |
| B4 | O7 | 1.543301 |
| B4 | O6 | 1.435231 |
| B4 | O5 | 1.435967 |
| O5 | H26 | 0.971801 |
| O6 | H25 | 0.971614 |
| O7 | H8 | 0.976824 |
| C9 | C11 | 1.429917 |
| C9 | C10 | 1.395172 |
| C10 | H21 | 1.102881 |
| C10 | C14 | 1.427737 |
| C11 | H19 | 1.100166 |
| C11 | C12 | 1.387970 |
| C12 | H20 | 1.101916 |
| C12 | C13 | 1.427806 |
| C13 | C14 | 1.443878 |
| C13 | C18 | 1.418732 |
| C14 | C15 | 1.423261 |
| C15 | C16 | 1.388512 |
| C15 | H23 | 1.101610 |
| C16 | H24 | 1.098231 |
| C16 | C17 | 1.426849 |
| C17 | C18 | 1.395254 |
| C17 | O79 | 1.365127 |
| C18 | H22 | 1.100134 |
| P27 | C28 | 1.877850 |
| P27 | C45 | 1.861720 |
| P27 | C62 | 1.871580 |
| C28 | H41 | 1.113898 |
| C28 | C29 | 1.540134 |
| C28 | C42 | 1.538798 |
| C29 | H39 | 1.108980 |
| C29 | H40 | 1.112169 |
| C29 | C30 | 1.533836 |
| C30 | H32 | 1.112572 |
| C30 | C33 | 1.533572 |
| C30 | H31 | 1.110126 |
| C33 | H34 | 1.110052 |
| C33 | H35 | 1.113744 |
| C33 | C36 | 1.533617 |
| C36 | C42 | 1.538072 |
| C36 | H38 | 1.110294 |
| C36 | H37 | 1.112896 |
| C42 | H43 | 1.111792 |
| C42 | H44 | 1.108507 |
| C45 | C46 | 1.540347 |
| C45 | C58 | 1.538532 |
| C45 | H61 | 1.114437 |
| C46 | H47 | 1.109406 |
| C46 | H48 | 1.110546 |
| C46 | C49 | 1.534506 |
| C49 | H50 | 1.109933 |
| C49 | H57 | 1.113557 |
| C49 | C51 | 1.534987 |
| C51 | H52 | 1.113592 |
| C51 | H53 | 1.110049 |
| C51 | C54 | 1.534373 |
| C54 | C58 | 1.537040 |
| C54 | H56 | 1.113241 |
| C54 | H55 | 1.110263 |
| C58 | H60 | 1.109716 |
| C58 | H59 | 1.112051 |
| C62 | C76 | 1.541133 |
| C62 | C63 | 1.542282 |
| C62 | H75 | 1.113619 |
| C63 | H64 | 1.110329 |
| C63 | H65 | 1.110615 |
| C63 | C66 | 1.534071 |
| C66 | H67 | 1.110057 |
| C66 | H68 | 1.113858 |
| C66 | C69 | 1.532829 |
| C69 | H70 | 1.113179 |
| C69 | H74 | 1.110150 |
| C69 | C71 | 1.532659 |
| C71 | H73 | 1.109885 |
| C71 | H72 | 1.114111 |
| C71 | C76 | 1.535506 |
| C76 | H78 | 1.109082 |
| C76 | H77 | 1.107792 |
| O79 | C80 | 1.412909 |
| C80 | H81 | 1.113870 |
| C80 | H82 | 1.106143 |
| C80 | H83 | 1.113739 |
Solvation input
| CPCM Dielectric | -0.01692217Eh |
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 | -1997.92568838 | Eh |
| Nuclear Repulsion | 5052.83885462 | Eh |
| Electronic Energy | -7050.76454300 | Eh |
| One Electron Energy | -12847.93124567 | Eh |
| Two Electron Energy | 5797.16670267 | Eh |
| Potential Energy | -3909.76235664 | Eh |
| Kinetic Energy | 1911.83666826 | Eh |
| Virial Ratio | 2.04502948 | |
| MP2 Energy | -2001.11067898 | Eh |
| Dispersion correction | -0.071441147 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.24049 | 18.77735 | 0.53686 |
| y | -137.20023 | 134.41347 | -2.78677 |
| z | 17.37601 | -16.80279 | 0.57322 |
| μ [Debye] | 7.35931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.92568838 | Eh |
| CPCM Dielectric | -0.01692217 | Eh |
| Nuclear Repulsion | 5052.83885462 | Eh |
| MP2 Energy | -2001.11067898 | Eh |
| Dispersion correction | -0.071441147 | Eh |
Report data
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