GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-02-ts-rxt-c1/3j-iprjohnphos-02-ts-rxt-c1-orcasp 3j-iprjohnphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4500 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.233127 |
| Pd1 | O7 | 2.032842 |
| Pd1 | O2 | 2.116134 |
| O2 | B5 | 1.593185 |
| O2 | H4 | 0.977895 |
| O3 | H27 | 0.971894 |
| O3 | B5 | 1.433885 |
| B5 | O6 | 1.452172 |
| B5 | C9 | 1.651202 |
| O6 | H26 | 0.974124 |
| O7 | H8 | 0.979797 |
| C9 | C10 | 1.407514 |
| C9 | C11 | 1.437185 |
| C10 | H21 | 1.102855 |
| C10 | C14 | 1.428899 |
| C11 | H19 | 1.100068 |
| C11 | C12 | 1.383020 |
| C12 | C13 | 1.430806 |
| C12 | H20 | 1.102275 |
| C13 | C14 | 1.441913 |
| C13 | C18 | 1.424136 |
| C14 | C15 | 1.424632 |
| C15 | H24 | 1.101574 |
| C15 | C16 | 1.388037 |
| C16 | C17 | 1.420669 |
| C16 | H25 | 1.100545 |
| C17 | H22 | 1.100745 |
| C17 | C18 | 1.389338 |
| C18 | H23 | 1.101558 |
| P28 | C29 | 1.851442 |
| P28 | C60 | 1.875237 |
| P28 | C50 | 1.871566 |
| C29 | C30 | 1.424741 |
| C29 | C48 | 1.415619 |
| C30 | C42 | 1.415488 |
| C30 | C31 | 1.494029 |
| C31 | C40 | 1.411431 |
| C31 | C32 | 1.411064 |
| C32 | H39 | 1.098841 |
| C32 | C33 | 1.403652 |
| C33 | C35 | 1.403742 |
| C33 | H34 | 1.101682 |
| C35 | H36 | 1.101143 |
| C35 | C37 | 1.404901 |
| C37 | H38 | 1.100585 |
| C37 | C40 | 1.401856 |
| C40 | H41 | 1.100780 |
| C42 | C44 | 1.398707 |
| C42 | H43 | 1.100331 |
| C44 | H45 | 1.100487 |
| C44 | C46 | 1.400848 |
| C46 | H47 | 1.100270 |
| C46 | C48 | 1.399977 |
| C48 | H49 | 1.098372 |
| C50 | C52 | 1.532396 |
| C50 | H51 | 1.111823 |
| C50 | C56 | 1.533586 |
| C52 | H54 | 1.107754 |
| C52 | H53 | 1.109197 |
| C52 | H55 | 1.107651 |
| C56 | H59 | 1.108215 |
| C56 | H58 | 1.109665 |
| C56 | H57 | 1.107268 |
| C60 | C61 | 1.529888 |
| C60 | C65 | 1.533849 |
| C60 | H69 | 1.111480 |
| C61 | H64 | 1.107983 |
| C61 | H63 | 1.110042 |
| C61 | H62 | 1.109344 |
| C65 | H66 | 1.109394 |
| C65 | H67 | 1.109516 |
| C65 | H68 | 1.109400 |
Solvation input
| CPCM Dielectric | -0.01720498Eh |
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 | -1877.67692186 | Eh |
| Nuclear Repulsion | 4601.15437347 | Eh |
| Electronic Energy | -6478.83129534 | Eh |
| One Electron Energy | -11783.38184141 | Eh |
| Two Electron Energy | 5304.55054608 | Eh |
| Potential Energy | -3669.78317831 | Eh |
| Kinetic Energy | 1792.10625645 | Eh |
| Virial Ratio | 2.04774866 | |
| MP2 Energy | -1880.60373328 | Eh |
| Dispersion correction | -0.070803768 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.66367 | 13.66860 | 0.00494 |
| y | -49.90494 | 47.26942 | -2.63553 |
| z | 76.84324 | -75.57055 | 1.27270 |
| μ [Debye] | 7.43917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.67692186 | Eh |
| CPCM Dielectric | -0.01720498 | Eh |
| Nuclear Repulsion | 4601.15437347 | Eh |
| MP2 Energy | -1880.60373328 | Eh |
| Dispersion correction | -0.070803768 | Eh |
Report data
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