GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-04-ts-c1-c2/9c-etjohnphos-04-ts-c1-c2-orcasp 9c-etjohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3104 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.225960 |
| Pd1 | O4 | 2.141895 |
| Pd1 | O2 | 2.014423 |
| Pd1 | C9 | 2.172725 |
| O2 | H3 | 0.979503 |
| O4 | B7 | 1.482752 |
| O4 | H6 | 0.977039 |
| O5 | B7 | 1.417667 |
| O5 | H26 | 0.972446 |
| B7 | O8 | 1.429147 |
| O8 | H27 | 0.973415 |
| C9 | C11 | 1.437089 |
| C9 | C10 | 1.407044 |
| C10 | C14 | 1.422615 |
| C10 | H21 | 1.103699 |
| C11 | C12 | 1.383820 |
| C11 | H19 | 1.099051 |
| C12 | C13 | 1.425521 |
| C12 | H20 | 1.101263 |
| C13 | C18 | 1.424649 |
| C13 | C14 | 1.444771 |
| C14 | C15 | 1.428490 |
| C15 | C16 | 1.386615 |
| C15 | H24 | 1.101747 |
| C16 | H25 | 1.100592 |
| C16 | C17 | 1.422802 |
| C17 | H22 | 1.100788 |
| C17 | C18 | 1.388250 |
| C18 | H23 | 1.101525 |
| P28 | C57 | 1.848248 |
| P28 | C29 | 1.842476 |
| P28 | C50 | 1.851593 |
| C29 | C30 | 1.424139 |
| C29 | C48 | 1.409375 |
| C30 | C42 | 1.409205 |
| C30 | C31 | 1.495053 |
| C31 | C40 | 1.412233 |
| C31 | C32 | 1.411977 |
| C32 | H39 | 1.100374 |
| C32 | C33 | 1.404459 |
| C33 | C35 | 1.403012 |
| C33 | H34 | 1.100869 |
| C35 | H36 | 1.100675 |
| C35 | C37 | 1.404740 |
| C37 | C40 | 1.402658 |
| C37 | H38 | 1.100652 |
| C40 | H41 | 1.101184 |
| C42 | H43 | 1.100687 |
| C42 | C44 | 1.402516 |
| C44 | H47 | 1.100584 |
| C44 | C45 | 1.400665 |
| C45 | C48 | 1.401723 |
| C45 | H46 | 1.100337 |
| C48 | H49 | 1.097875 |
| C50 | H51 | 1.110450 |
| C50 | H52 | 1.108959 |
| C50 | C53 | 1.530259 |
| C53 | H55 | 1.108633 |
| C53 | H54 | 1.107784 |
| C53 | H56 | 1.108371 |
| C57 | H59 | 1.107046 |
| C57 | C60 | 1.526078 |
| C57 | H58 | 1.108247 |
| C60 | H63 | 1.108977 |
| C60 | H61 | 1.109215 |
| C60 | H62 | 1.108956 |
Solvation input
| CPCM Dielectric | -0.01738225Eh |
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 | -1799.33582192 | Eh |
| Nuclear Repulsion | 4166.64056475 | Eh |
| Electronic Energy | -5965.97638666 | Eh |
| One Electron Energy | -10810.54947007 | Eh |
| Two Electron Energy | 4844.57308341 | Eh |
| Potential Energy | -3513.39096774 | Eh |
| Kinetic Energy | 1714.05514582 | Eh |
| Virial Ratio | 2.04975375 | |
| MP2 Energy | -1802.10156736 | Eh |
| Dispersion correction | -0.064728880 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.60689 | 34.88366 | -0.72323 |
| y | -112.68590 | 110.17160 | -2.51431 |
| z | 43.13286 | -43.11983 | 0.01303 |
| μ [Debye] | 6.65009 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.33582192 | Eh |
| CPCM Dielectric | -0.01738225 | Eh |
| Nuclear Repulsion | 4166.64056475 | Eh |
| MP2 Energy | -1802.10156736 | Eh |
| Dispersion correction | -0.064728880 | Eh |
Report data
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