GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-14-ts-t1-t2 9b-cptjohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/608 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.080334 |
| Pd1 | C9 | 2.178244 |
| Pd1 | O2 | 1.992130 |
| Pd1 | P28 | 2.294867 |
| O2 | H3 | 0.978090 |
| O4 | B7 | 1.504984 |
| O4 | H6 | 0.983509 |
| O5 | B7 | 1.418083 |
| O5 | H27 | 0.971800 |
| B7 | O8 | 1.417810 |
| B7 | C9 | 1.906185 |
| O8 | H26 | 0.972343 |
| C9 | C11 | 1.439738 |
| C9 | C10 | 1.403499 |
| C10 | C14 | 1.423618 |
| C10 | H21 | 1.102143 |
| C11 | C12 | 1.383711 |
| C11 | H19 | 1.098794 |
| C12 | C13 | 1.428485 |
| C12 | H20 | 1.102126 |
| C13 | C18 | 1.424071 |
| C13 | C14 | 1.444397 |
| C14 | C15 | 1.427255 |
| C15 | H24 | 1.101494 |
| C15 | C16 | 1.386758 |
| C16 | H25 | 1.100571 |
| C16 | C17 | 1.421735 |
| C17 | C18 | 1.388540 |
| C17 | H22 | 1.100827 |
| C18 | H23 | 1.101471 |
| P28 | C64 | 1.855474 |
| P28 | C50 | 1.861764 |
| P28 | C29 | 1.852207 |
| C29 | C48 | 1.414165 |
| C29 | C30 | 1.425074 |
| C30 | C31 | 1.488782 |
| C30 | C42 | 1.415541 |
| C31 | C32 | 1.415763 |
| C31 | C40 | 1.411475 |
| C32 | C33 | 1.404071 |
| C32 | H39 | 1.100998 |
| C33 | H34 | 1.099655 |
| C33 | C35 | 1.404014 |
| C35 | H36 | 1.100094 |
| C35 | C37 | 1.402390 |
| C37 | H38 | 1.100018 |
| C37 | C40 | 1.403152 |
| C40 | H41 | 1.096437 |
| C42 | H43 | 1.100361 |
| C42 | C44 | 1.398440 |
| C44 | H45 | 1.100469 |
| C44 | C46 | 1.402114 |
| C46 | C48 | 1.399874 |
| C46 | H47 | 1.100354 |
| C48 | H49 | 1.099283 |
| C50 | H51 | 1.108148 |
| C50 | C52 | 1.557844 |
| C50 | C61 | 1.561349 |
| C52 | C54 | 1.539315 |
| C52 | H60 | 1.110678 |
| C52 | H53 | 1.107426 |
| C54 | H55 | 1.111908 |
| C54 | C56 | 1.533953 |
| C54 | H59 | 1.109340 |
| C56 | H58 | 1.113614 |
| C56 | C61 | 1.536874 |
| C56 | H57 | 1.108380 |
| C61 | H63 | 1.109902 |
| C61 | H62 | 1.109934 |
| C64 | C66 | 1.549854 |
| C64 | C75 | 1.539403 |
| C64 | H65 | 1.113271 |
| C66 | H67 | 1.107182 |
| C66 | H74 | 1.109658 |
| C66 | C68 | 1.557174 |
| C68 | C70 | 1.542792 |
| C68 | H73 | 1.109222 |
| C68 | H69 | 1.107726 |
| C70 | H72 | 1.108670 |
| C70 | H71 | 1.110475 |
| C70 | C75 | 1.535470 |
| C75 | H76 | 1.107883 |
| C75 | H77 | 1.112405 |
Solvation input
| CPCM Dielectric | -0.01812282Eh |
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 | -2032.03197857 | Eh |
| Nuclear Repulsion | 5305.82883532 | Eh |
| Electronic Energy | -7337.86081389 | Eh |
| One Electron Energy | -13397.92263150 | Eh |
| Two Electron Energy | 6060.06181761 | Eh |
| Potential Energy | -3977.75220228 | Eh |
| Kinetic Energy | 1945.72022371 | Eh |
| Virial Ratio | 2.04435980 | |
| MP2 Energy | -2035.25052097 | Eh |
| Dispersion correction | -0.075863514 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.04273 | -34.97208 | 2.07064 |
| y | -27.86715 | 26.94361 | -0.92353 |
| z | 6.74585 | -6.43457 | 0.31128 |
| μ [Debye] | 5.81698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.03197857 | Eh |
| CPCM Dielectric | -0.01812282 | Eh |
| Nuclear Repulsion | 5305.82883532 | Eh |
| MP2 Energy | -2035.25052097 | Eh |
| Dispersion correction | -0.075863514 | Eh |
Report data
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