GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-orcasp 3t_tbujohnphos_6ome01_rxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5304 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.108803 |
| Pd1 | P27 | 2.260890 |
| Pd1 | O4 | 2.142035 |
| Pd1 | O2 | 1.991605 |
| O2 | H3 | 0.979320 |
| O4 | B7 | 1.546521 |
| O4 | H6 | 0.979500 |
| O5 | B7 | 1.431371 |
| O5 | H25 | 0.970813 |
| B7 | C9 | 1.607552 |
| B7 | O8 | 1.556981 |
| O8 | H26 | 0.983633 |
| C9 | C11 | 1.430174 |
| C9 | C10 | 1.394587 |
| C10 | H21 | 1.102171 |
| C10 | C14 | 1.424022 |
| C11 | H19 | 1.102416 |
| C11 | C12 | 1.387432 |
| C12 | H20 | 1.102340 |
| C12 | C13 | 1.426196 |
| C13 | C18 | 1.427276 |
| C13 | C14 | 1.441467 |
| C14 | C15 | 1.428455 |
| C15 | C16 | 1.381216 |
| C15 | H23 | 1.101457 |
| C16 | H24 | 1.099741 |
| C16 | C17 | 1.428581 |
| C17 | O75 | 1.364124 |
| C17 | C18 | 1.393210 |
| C18 | H22 | 1.098813 |
| P27 | C28 | 1.863694 |
| P27 | C62 | 1.917950 |
| P27 | C49 | 1.934903 |
| C28 | C37 | 1.428939 |
| C28 | C29 | 1.415387 |
| C29 | C30 | 1.399183 |
| C29 | H36 | 1.096134 |
| C30 | H31 | 1.100249 |
| C30 | C32 | 1.400864 |
| C32 | C34 | 1.397500 |
| C32 | H33 | 1.100425 |
| C34 | C37 | 1.416976 |
| C34 | H35 | 1.100250 |
| C37 | C38 | 1.492317 |
| C38 | C47 | 1.412142 |
| C38 | C39 | 1.416799 |
| C39 | H40 | 1.101370 |
| C39 | C41 | 1.404090 |
| C41 | H42 | 1.099495 |
| C41 | C43 | 1.405324 |
| C43 | C45 | 1.402795 |
| C43 | H44 | 1.100611 |
| C45 | C47 | 1.405899 |
| C45 | H46 | 1.100093 |
| C47 | H48 | 1.095456 |
| C49 | C50 | 1.544733 |
| C49 | C54 | 1.538027 |
| C49 | C58 | 1.540291 |
| C50 | H52 | 1.110432 |
| C50 | H53 | 1.106918 |
| C50 | H51 | 1.106056 |
| C54 | H56 | 1.110623 |
| C54 | H55 | 1.106346 |
| C54 | H57 | 1.106612 |
| C58 | H60 | 1.107317 |
| C58 | H61 | 1.107465 |
| C58 | H59 | 1.110465 |
| C62 | C67 | 1.537905 |
| C62 | C71 | 1.540230 |
| C62 | C63 | 1.540555 |
| C63 | H64 | 1.109532 |
| C63 | H65 | 1.110746 |
| C63 | H66 | 1.106974 |
| C67 | H68 | 1.106828 |
| C67 | H69 | 1.110871 |
| C67 | H70 | 1.104816 |
| C71 | H72 | 1.110888 |
| C71 | H73 | 1.108604 |
| C71 | H74 | 1.107268 |
| O75 | C76 | 1.412457 |
| C76 | H77 | 1.113987 |
| C76 | H78 | 1.106054 |
| C76 | H79 | 1.113868 |
Solvation input
| CPCM Dielectric | -0.01780433Eh |
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 | -2070.27334996 | Eh |
| Nuclear Repulsion | 5343.39002176 | Eh |
| Electronic Energy | -7413.66337172 | Eh |
| One Electron Energy | -13526.81372774 | Eh |
| Two Electron Energy | 6113.15035602 | Eh |
| Potential Energy | -4054.10853867 | Eh |
| Kinetic Energy | 1983.83518872 | Eh |
| Virial Ratio | 2.04357124 | |
| MP2 Energy | -2073.54641717 | Eh |
| Dispersion correction | -0.076988461 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.32670 | 40.27297 | 1.94628 |
| y | -61.78835 | 60.39589 | -1.39246 |
| z | 75.59624 | -74.09639 | 1.49985 |
| μ [Debye] | 7.17872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.27334996 | Eh |
| CPCM Dielectric | -0.01780433 | Eh |
| Nuclear Repulsion | 5343.39002176 | Eh |
| MP2 Energy | -2073.54641717 | Eh |
| Dispersion correction | -0.076988461 | Eh |
Report data
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