GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-22-c5 3m-tbudavephos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/904 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.135128 |
| Pd1 | C10 | 1.984805 |
| Pd1 | P31 | 2.284926 |
| O2 | B4 | 1.356989 |
| H3 | O27 | 1.027864 |
| B4 | O6 | 1.401168 |
| B4 | O5 | 1.403690 |
| O5 | H29 | 0.977334 |
| O6 | H30 | 0.973831 |
| O7 | H9 | 0.986428 |
| O7 | H8 | 0.977192 |
| C10 | C11 | 1.396809 |
| C10 | C12 | 1.429884 |
| C11 | C15 | 1.429207 |
| C11 | H22 | 1.100705 |
| C12 | C13 | 1.389326 |
| C12 | H20 | 1.096960 |
| C13 | C14 | 1.424224 |
| C13 | H21 | 1.102208 |
| C14 | C19 | 1.424903 |
| C14 | C15 | 1.441874 |
| C15 | C16 | 1.427224 |
| C16 | C17 | 1.387324 |
| C16 | H25 | 1.101423 |
| C17 | C18 | 1.421838 |
| C17 | H26 | 1.100777 |
| C18 | C19 | 1.387496 |
| C18 | H23 | 1.100576 |
| C19 | H24 | 1.101643 |
| O27 | H28 | 0.982148 |
| P31 | C45 | 1.921583 |
| P31 | C32 | 1.940737 |
| P31 | C58 | 1.885774 |
| C32 | C33 | 1.540495 |
| C32 | C41 | 1.538675 |
| C32 | C37 | 1.536288 |
| C33 | H36 | 1.106378 |
| C33 | H34 | 1.110611 |
| C33 | H35 | 1.108420 |
| C37 | H38 | 1.106842 |
| C37 | H39 | 1.110860 |
| C37 | H40 | 1.105715 |
| C41 | H44 | 1.105832 |
| C41 | H42 | 1.110578 |
| C41 | H43 | 1.105159 |
| C45 | C46 | 1.534877 |
| C45 | C50 | 1.537791 |
| C45 | C54 | 1.545306 |
| C46 | H49 | 1.101885 |
| C46 | H47 | 1.110409 |
| C46 | H48 | 1.106514 |
| C50 | H53 | 1.110935 |
| C50 | H52 | 1.104061 |
| C50 | H51 | 1.109115 |
| C54 | H56 | 1.108582 |
| C54 | H55 | 1.104105 |
| C54 | H57 | 1.110326 |
| C58 | C59 | 1.427596 |
| C58 | C85 | 1.420125 |
| C59 | C79 | 1.418871 |
| C59 | C60 | 1.499181 |
| C60 | C69 | 1.433573 |
| C60 | C61 | 1.410200 |
| C61 | C62 | 1.401176 |
| C61 | H68 | 1.099410 |
| C62 | C64 | 1.400522 |
| C62 | H63 | 1.099606 |
| C64 | H65 | 1.100705 |
| C64 | C66 | 1.399856 |
| C66 | C69 | 1.418646 |
| C66 | H67 | 1.097230 |
| C69 | N70 | 1.412235 |
| N70 | C75 | 1.452864 |
| N70 | C71 | 1.458478 |
| C71 | H73 | 1.107555 |
| C71 | H72 | 1.101484 |
| C71 | H74 | 1.117920 |
| C75 | H78 | 1.106378 |
| C75 | H77 | 1.118536 |
| C75 | H76 | 1.108223 |
| C79 | H80 | 1.100753 |
| C79 | C81 | 1.397686 |
| C81 | H82 | 1.100421 |
| C81 | C83 | 1.399698 |
| C83 | H84 | 1.099992 |
| C83 | C85 | 1.397816 |
| C85 | H86 | 1.099273 |
Solvation input
| CPCM Dielectric | -0.01769097Eh |
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 | -2165.84662757 | Eh |
| Nuclear Repulsion | 5995.25835298 | Eh |
| Electronic Energy | -8161.10498055 | Eh |
| One Electron Energy | -14956.51807090 | Eh |
| Two Electron Energy | 6795.41309035 | Eh |
| Potential Energy | -4244.95486530 | Eh |
| Kinetic Energy | 2079.10823773 | Eh |
| Virial Ratio | 2.04171904 | |
| MP2 Energy | -2169.32950147 | Eh |
| Dispersion correction | -0.085173177 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.56588 | 75.23045 | -2.33544 |
| y | 96.67400 | -96.28580 | 0.38821 |
| z | 104.48209 | -102.26635 | 2.21574 |
| μ [Debye] | 8.24204 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.84662757 | Eh |
| CPCM Dielectric | -0.01769097 | Eh |
| Nuclear Repulsion | 5995.25835298 | Eh |
| MP2 Energy | -2169.32950147 | Eh |
| Dispersion correction | -0.085173177 | Eh |
Report data
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