GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-orcasp 3e_pcy3_6ome03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5746 |
| 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 | P27 | 2.269902 |
| Pd1 | O2 | 2.015896 |
| Pd1 | C10 | 2.368203 |
| Pd1 | C9 | 2.282684 |
| Pd1 | O4 | 2.112282 |
| O2 | H3 | 0.979529 |
| O4 | B7 | 1.574484 |
| O4 | H6 | 0.978614 |
| O5 | B7 | 1.445877 |
| O5 | H26 | 0.973061 |
| B7 | C9 | 1.657603 |
| B7 | O8 | 1.437902 |
| O8 | H25 | 0.971360 |
| C9 | C10 | 1.421492 |
| C9 | C11 | 1.441864 |
| C10 | H21 | 1.104332 |
| C10 | C14 | 1.441741 |
| C11 | H19 | 1.101206 |
| C11 | C12 | 1.377226 |
| C12 | C13 | 1.437572 |
| C12 | H20 | 1.102310 |
| C13 | C14 | 1.435078 |
| C13 | C18 | 1.422146 |
| C14 | C15 | 1.422120 |
| C15 | H23 | 1.100930 |
| C15 | C16 | 1.385836 |
| C16 | H24 | 1.099495 |
| C16 | C17 | 1.424227 |
| C17 | O79 | 1.360608 |
| C17 | C18 | 1.397525 |
| C18 | H22 | 1.098358 |
| P27 | C28 | 1.863160 |
| P27 | C62 | 1.871983 |
| P27 | C45 | 1.875632 |
| C28 | H41 | 1.112625 |
| C28 | C42 | 1.537093 |
| C28 | C29 | 1.541376 |
| C29 | C30 | 1.534980 |
| C29 | H39 | 1.110280 |
| C29 | H40 | 1.109283 |
| C30 | C33 | 1.534637 |
| C30 | H32 | 1.113327 |
| C30 | H31 | 1.109978 |
| C33 | H34 | 1.110123 |
| C33 | H35 | 1.113751 |
| C33 | C36 | 1.534312 |
| C36 | C42 | 1.537344 |
| C36 | H38 | 1.110366 |
| C36 | H37 | 1.113058 |
| C42 | H44 | 1.109957 |
| C42 | H43 | 1.112137 |
| C45 | C46 | 1.541236 |
| C45 | H61 | 1.110739 |
| C45 | C58 | 1.542026 |
| C46 | H47 | 1.110966 |
| C46 | C49 | 1.534711 |
| C46 | H48 | 1.108764 |
| C49 | H57 | 1.109523 |
| C49 | H50 | 1.110200 |
| C49 | C51 | 1.532594 |
| C51 | H53 | 1.110810 |
| C51 | H52 | 1.113684 |
| C51 | C54 | 1.532585 |
| C54 | H55 | 1.110342 |
| C54 | H56 | 1.112931 |
| C54 | C58 | 1.536960 |
| C58 | H59 | 1.111493 |
| C58 | H60 | 1.107783 |
| C62 | C63 | 1.539407 |
| C62 | C76 | 1.540340 |
| C62 | H75 | 1.113302 |
| C63 | C66 | 1.535522 |
| C63 | H64 | 1.108941 |
| C63 | H65 | 1.109370 |
| C66 | H67 | 1.110019 |
| C66 | C69 | 1.533157 |
| C66 | H68 | 1.114164 |
| C69 | H70 | 1.112976 |
| C69 | H74 | 1.110209 |
| C69 | C71 | 1.532668 |
| C71 | H72 | 1.113808 |
| C71 | C76 | 1.533316 |
| C71 | H73 | 1.110529 |
| C76 | H78 | 1.109170 |
| C76 | H77 | 1.113064 |
| O79 | C80 | 1.415541 |
| C80 | H83 | 1.113787 |
| C80 | H82 | 1.105527 |
| C80 | H81 | 1.112995 |
Solvation input
| CPCM Dielectric | -0.01657336Eh |
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 | -1997.86579382 | Eh |
| Nuclear Repulsion | 5278.29056336 | Eh |
| Electronic Energy | -7276.15635718 | Eh |
| One Electron Energy | -13297.87872057 | Eh |
| Two Electron Energy | 6021.72236338 | Eh |
| Potential Energy | -3909.67827283 | Eh |
| Kinetic Energy | 1911.81247901 | Eh |
| Virial Ratio | 2.04501138 | |
| MP2 Energy | -2001.05943946 | Eh |
| Dispersion correction | -0.074857230 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.35083 | -5.03344 | 0.31739 |
| y | 108.60257 | -106.01284 | 2.58973 |
| z | -120.56755 | 117.47136 | -3.09620 |
| μ [Debye] | 10.29157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.86579382 | Eh |
| CPCM Dielectric | -0.01657336 | Eh |
| Nuclear Repulsion | 5278.29056336 | Eh |
| MP2 Energy | -2001.05943946 | Eh |
| Dispersion correction | -0.074857230 | Eh |
Report data
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