GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome14-ts-t1-t2/3t-tbujohnphos-6ome14-ts-t1-t2-orcasp 3t_tbujohnphos_6ome14_ts_t1_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5278 |
| 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 | O4 | 2.099831 |
| Pd1 | C9 | 2.169026 |
| Pd1 | O2 | 1.990391 |
| Pd1 | P27 | 2.340880 |
| O2 | H3 | 0.977690 |
| O4 | H6 | 0.983414 |
| O4 | B7 | 1.484729 |
| O5 | B7 | 1.419815 |
| O5 | H26 | 0.970513 |
| B7 | O8 | 1.426203 |
| O8 | H25 | 0.971163 |
| C9 | C11 | 1.438083 |
| C9 | C10 | 1.405851 |
| C10 | C14 | 1.420938 |
| C10 | H21 | 1.102540 |
| C11 | C12 | 1.385368 |
| C11 | H19 | 1.099462 |
| C12 | H20 | 1.102266 |
| C12 | C13 | 1.429011 |
| C13 | C14 | 1.443206 |
| C13 | C18 | 1.423622 |
| C14 | C15 | 1.429642 |
| C15 | H23 | 1.101223 |
| C15 | C16 | 1.380062 |
| C16 | C17 | 1.429615 |
| C16 | H24 | 1.099555 |
| C17 | O75 | 1.359172 |
| C17 | C18 | 1.395590 |
| C18 | H22 | 1.098543 |
| P27 | C28 | 1.864235 |
| P27 | C49 | 1.938880 |
| P27 | C62 | 1.920500 |
| C28 | C47 | 1.415675 |
| C28 | C29 | 1.427020 |
| C29 | C41 | 1.417541 |
| C29 | C30 | 1.490404 |
| C30 | C39 | 1.416050 |
| C30 | C31 | 1.411892 |
| C31 | H38 | 1.095734 |
| C31 | C32 | 1.403443 |
| C32 | C34 | 1.402890 |
| C32 | H33 | 1.100005 |
| C34 | H35 | 1.100518 |
| C34 | C36 | 1.403627 |
| C36 | H37 | 1.099856 |
| C36 | C39 | 1.404527 |
| C39 | H40 | 1.101152 |
| C41 | C43 | 1.397124 |
| C41 | H42 | 1.100207 |
| C43 | H44 | 1.100483 |
| C43 | C45 | 1.401027 |
| C45 | H46 | 1.100355 |
| C45 | C47 | 1.399033 |
| C47 | H48 | 1.095652 |
| C49 | C50 | 1.546128 |
| C49 | C58 | 1.538211 |
| C49 | C54 | 1.540640 |
| C50 | H52 | 1.106432 |
| C50 | H51 | 1.111377 |
| C50 | H53 | 1.108125 |
| C54 | H57 | 1.107257 |
| C54 | H55 | 1.110711 |
| C54 | H56 | 1.107085 |
| C58 | H60 | 1.106400 |
| C58 | H61 | 1.106257 |
| C58 | H59 | 1.110914 |
| C62 | C63 | 1.537018 |
| C62 | C67 | 1.541216 |
| C62 | C71 | 1.540751 |
| C63 | H65 | 1.105370 |
| C63 | H64 | 1.111147 |
| C63 | H66 | 1.106853 |
| C67 | H69 | 1.111008 |
| C67 | H70 | 1.108039 |
| C67 | H68 | 1.109759 |
| C71 | H74 | 1.111159 |
| C71 | H72 | 1.107279 |
| C71 | H73 | 1.109046 |
| O75 | C76 | 1.415099 |
| C76 | H77 | 1.113147 |
| C76 | H78 | 1.105632 |
| C76 | H79 | 1.113216 |
Solvation input
| CPCM Dielectric | -0.01830701Eh |
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 | -2070.24715324 | Eh |
| Nuclear Repulsion | 5345.80813646 | Eh |
| Electronic Energy | -7416.05528971 | Eh |
| One Electron Energy | -13531.84562499 | Eh |
| Two Electron Energy | 6115.79033528 | Eh |
| Potential Energy | -4054.07890371 | Eh |
| Kinetic Energy | 1983.83175046 | Eh |
| Virial Ratio | 2.04355984 | |
| MP2 Energy | -2073.52561196 | Eh |
| Dispersion correction | -0.077232521 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.71239 | -5.09635 | 0.61604 |
| y | -17.20084 | 17.53510 | 0.33426 |
| z | 12.69545 | -11.94185 | 0.75360 |
| μ [Debye] | 2.61588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.24715324 | Eh |
| CPCM Dielectric | -0.01830701 | Eh |
| Nuclear Repulsion | 5345.80813646 | Eh |
| MP2 Energy | -2073.52561196 | Eh |
| Dispersion correction | -0.077232521 | Eh |
Report data
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