GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn03-c1/3e-pcy3-6cn03-c1-orcasp 3e_pcy3_6cn03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5820 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.009553 |
| Pd1 | P27 | 2.274382 |
| Pd1 | C9 | 2.283173 |
| Pd1 | O4 | 2.115594 |
| Pd1 | C10 | 2.345965 |
| O2 | H3 | 0.979538 |
| O4 | B7 | 1.573690 |
| O4 | H6 | 0.979039 |
| O5 | B7 | 1.444082 |
| O5 | H26 | 0.973206 |
| B7 | C9 | 1.658778 |
| B7 | O8 | 1.436334 |
| O8 | H25 | 0.971444 |
| C9 | C11 | 1.442873 |
| C9 | C10 | 1.421620 |
| C10 | H21 | 1.104130 |
| C10 | C14 | 1.443085 |
| C11 | C12 | 1.376127 |
| C11 | H19 | 1.101088 |
| C12 | H20 | 1.101798 |
| C12 | C13 | 1.438414 |
| C13 | C18 | 1.416425 |
| C13 | C14 | 1.437657 |
| C14 | C15 | 1.420333 |
| C15 | C16 | 1.387741 |
| C15 | H23 | 1.100611 |
| C16 | H24 | 1.099031 |
| C16 | C17 | 1.427020 |
| C17 | C18 | 1.402422 |
| C17 | C79 | 1.433682 |
| C18 | H22 | 1.099987 |
| P27 | C62 | 1.870649 |
| P27 | C28 | 1.863024 |
| P27 | C45 | 1.875232 |
| C28 | H41 | 1.112522 |
| C28 | C42 | 1.537576 |
| C28 | C29 | 1.541750 |
| C29 | C30 | 1.535000 |
| C29 | H39 | 1.110509 |
| C29 | H40 | 1.109140 |
| C30 | C33 | 1.534601 |
| C30 | H32 | 1.113351 |
| C30 | H31 | 1.109855 |
| C33 | H34 | 1.109973 |
| C33 | H35 | 1.113653 |
| C33 | C36 | 1.534210 |
| C36 | H38 | 1.110209 |
| C36 | C42 | 1.537381 |
| C36 | H37 | 1.113032 |
| C42 | H44 | 1.109905 |
| C42 | H43 | 1.111969 |
| C45 | H61 | 1.110706 |
| C45 | C46 | 1.541481 |
| C45 | C58 | 1.542504 |
| C46 | H48 | 1.108853 |
| C46 | H47 | 1.110737 |
| C46 | C49 | 1.534755 |
| C49 | H50 | 1.110068 |
| C49 | C51 | 1.532294 |
| C49 | H57 | 1.110155 |
| C51 | H52 | 1.113647 |
| C51 | C54 | 1.532128 |
| C51 | H53 | 1.109819 |
| C54 | H55 | 1.109898 |
| C54 | H56 | 1.112861 |
| C54 | C58 | 1.536929 |
| C58 | H59 | 1.111176 |
| C58 | H60 | 1.107917 |
| C62 | H75 | 1.113181 |
| C62 | C63 | 1.539467 |
| C62 | C76 | 1.540563 |
| C63 | H65 | 1.109479 |
| C63 | H64 | 1.108857 |
| C63 | C66 | 1.535557 |
| C66 | H67 | 1.109882 |
| C66 | C69 | 1.533102 |
| C66 | H68 | 1.113979 |
| C69 | H70 | 1.113003 |
| C69 | H74 | 1.110012 |
| C69 | C71 | 1.532700 |
| C71 | H72 | 1.113587 |
| C71 | C76 | 1.533450 |
| C71 | H73 | 1.110461 |
| C76 | H77 | 1.113197 |
| C76 | H78 | 1.109430 |
| C79 | N80 | 1.174519 |
Solvation input
| CPCM Dielectric | -0.01965686Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1975.64016678 | Eh |
| Nuclear Repulsion | 5151.03326246 | Eh |
| Electronic Energy | -7126.67342924 | Eh |
| One Electron Energy | -13009.26949921 | Eh |
| Two Electron Energy | 5882.59606997 | Eh |
| Potential Energy | -3865.23891389 | Eh |
| Kinetic Energy | 1889.59874711 | Eh |
| Virial Ratio | 2.04553423 | |
| MP2 Energy | -1978.79566426 | Eh |
| Dispersion correction | -0.073881970 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.08660 | -17.57084 | 1.51576 |
| y | 107.77379 | -105.98339 | 1.79040 |
| z | -101.95575 | 101.32704 | -0.62870 |
| μ [Debye] | 6.17314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.64016678 | Eh |
| CPCM Dielectric | -0.01965686 | Eh |
| Nuclear Repulsion | 5151.03326246 | Eh |
| MP2 Energy | -1978.79566426 | Eh |
| Dispersion correction | -0.073881970 | Eh |
Report data
This HTML file
