GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-12-ts-rxt-t1 3d-cyjohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1352 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.972570 |
| Pd1 | O4 | 2.085438 |
| Pd1 | P28 | 2.216312 |
| O2 | H3 | 0.978746 |
| O4 | H6 | 0.978106 |
| O4 | B7 | 1.596798 |
| O5 | H26 | 0.973710 |
| O5 | B7 | 1.426024 |
| B7 | C9 | 1.624538 |
| B7 | O8 | 1.484946 |
| O8 | H27 | 0.973445 |
| C9 | C10 | 1.395683 |
| C9 | C11 | 1.429636 |
| C10 | H21 | 1.108486 |
| C10 | C14 | 1.425653 |
| C11 | H19 | 1.101628 |
| C11 | C12 | 1.387558 |
| C12 | C13 | 1.427672 |
| C12 | H20 | 1.102618 |
| C13 | C14 | 1.442101 |
| C13 | C18 | 1.425800 |
| C14 | C15 | 1.425367 |
| C15 | C16 | 1.387982 |
| C15 | H24 | 1.101752 |
| C16 | C17 | 1.422469 |
| C16 | H25 | 1.100883 |
| C17 | H22 | 1.100821 |
| C17 | C18 | 1.388839 |
| C18 | H23 | 1.101791 |
| P28 | C50 | 1.882667 |
| P28 | C67 | 1.881329 |
| P28 | C29 | 1.849106 |
| C29 | C30 | 1.415228 |
| C29 | C38 | 1.422551 |
| C30 | H31 | 1.099343 |
| C30 | C32 | 1.399155 |
| C32 | H33 | 1.100202 |
| C32 | C34 | 1.403137 |
| C34 | C36 | 1.398211 |
| C34 | H35 | 1.100426 |
| C36 | C38 | 1.415143 |
| C36 | H37 | 1.100351 |
| C38 | C39 | 1.486187 |
| C39 | C48 | 1.412379 |
| C39 | C40 | 1.412572 |
| C40 | C42 | 1.401683 |
| C40 | H41 | 1.100405 |
| C42 | H43 | 1.100657 |
| C42 | C44 | 1.403320 |
| C44 | H45 | 1.099394 |
| C44 | C46 | 1.402696 |
| C46 | C48 | 1.402562 |
| C46 | H47 | 1.099161 |
| C48 | H49 | 1.102118 |
| C50 | H63 | 1.116218 |
| C50 | C51 | 1.543696 |
| C50 | C64 | 1.547127 |
| C51 | H61 | 1.106816 |
| C51 | H62 | 1.110619 |
| C51 | C52 | 1.535020 |
| C52 | H54 | 1.114342 |
| C52 | H53 | 1.110340 |
| C52 | C55 | 1.532036 |
| C55 | H57 | 1.112707 |
| C55 | C58 | 1.531369 |
| C55 | H56 | 1.110272 |
| C58 | H59 | 1.114245 |
| C58 | C64 | 1.534547 |
| C58 | H60 | 1.109912 |
| C64 | H66 | 1.105135 |
| C64 | H65 | 1.112851 |
| C67 | H80 | 1.113909 |
| C67 | C68 | 1.538592 |
| C67 | C81 | 1.539746 |
| C68 | H78 | 1.107656 |
| C68 | H79 | 1.113452 |
| C68 | C69 | 1.537299 |
| C69 | H70 | 1.110220 |
| C69 | H71 | 1.113369 |
| C69 | C72 | 1.532563 |
| C72 | H74 | 1.113542 |
| C72 | H73 | 1.110183 |
| C72 | C75 | 1.532376 |
| C75 | H76 | 1.113474 |
| C75 | H77 | 1.109871 |
| C75 | C81 | 1.535031 |
| C81 | H83 | 1.108470 |
| C81 | H82 | 1.111785 |
Solvation input
| CPCM Dielectric | -0.01870409Eh |
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 | -2110.40203737 | Eh |
| Nuclear Repulsion | 5774.03365446 | Eh |
| Electronic Energy | -7884.43569183 | Eh |
| One Electron Energy | -14437.50341190 | Eh |
| Two Electron Energy | 6553.06772007 | Eh |
| Potential Energy | -4134.19985875 | Eh |
| Kinetic Energy | 2023.79782138 | Eh |
| Virial Ratio | 2.04279292 | |
| MP2 Energy | -2113.77909894 | Eh |
| Dispersion correction | -0.081937961 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.03430 | 48.15498 | -2.87932 |
| y | 31.46064 | -29.43764 | 2.02299 |
| z | -30.26282 | 29.38409 | -0.87873 |
| μ [Debye] | 9.21912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.40203737 | Eh |
| CPCM Dielectric | -0.01870409 | Eh |
| Nuclear Repulsion | 5774.03365446 | Eh |
| MP2 Energy | -2113.77909894 | Eh |
| Dispersion correction | -0.081937961 | Eh |
Report data
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