GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-12-ts-rxt-t1 9b-cptjohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/612 |
| 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 | O2 | 1.977936 |
| Pd1 | O4 | 2.086803 |
| Pd1 | P28 | 2.204099 |
| O2 | H3 | 0.978603 |
| O4 | H6 | 0.978671 |
| O4 | B7 | 1.599093 |
| O5 | H26 | 0.973730 |
| O5 | B7 | 1.425707 |
| B7 | C9 | 1.624443 |
| B7 | O8 | 1.484139 |
| O8 | H27 | 0.973414 |
| C9 | C10 | 1.395876 |
| C9 | C11 | 1.429691 |
| C10 | C14 | 1.425616 |
| C10 | H21 | 1.107726 |
| C11 | H19 | 1.101720 |
| C11 | C12 | 1.387468 |
| C12 | H20 | 1.102627 |
| C12 | C13 | 1.427835 |
| C13 | C14 | 1.442223 |
| C13 | C18 | 1.425696 |
| C14 | C15 | 1.425381 |
| C15 | C16 | 1.388179 |
| C15 | H24 | 1.101621 |
| C16 | H25 | 1.100857 |
| C16 | C17 | 1.422380 |
| C17 | H22 | 1.100795 |
| C17 | C18 | 1.388728 |
| C18 | H23 | 1.101784 |
| P28 | C29 | 1.845672 |
| P28 | C50 | 1.858728 |
| P28 | C64 | 1.861604 |
| C29 | C38 | 1.424066 |
| C29 | C30 | 1.412213 |
| C30 | C32 | 1.400704 |
| C30 | H31 | 1.098471 |
| C32 | C34 | 1.402385 |
| C32 | H33 | 1.100296 |
| C34 | H35 | 1.100432 |
| C34 | C36 | 1.400618 |
| C36 | H37 | 1.100581 |
| C36 | C38 | 1.411640 |
| C38 | C39 | 1.490724 |
| C39 | C40 | 1.411401 |
| C39 | C48 | 1.411603 |
| C40 | H41 | 1.100956 |
| C40 | C42 | 1.401302 |
| C42 | H43 | 1.098957 |
| C42 | C44 | 1.403430 |
| C44 | C46 | 1.404111 |
| C44 | H45 | 1.099144 |
| C46 | H47 | 1.101320 |
| C46 | C48 | 1.403515 |
| C48 | H49 | 1.099852 |
| C50 | C61 | 1.538250 |
| C50 | H51 | 1.108948 |
| C50 | C52 | 1.545672 |
| C52 | H53 | 1.107755 |
| C52 | H60 | 1.110219 |
| C52 | C54 | 1.557403 |
| C54 | H55 | 1.107914 |
| C54 | H59 | 1.108626 |
| C54 | C56 | 1.549201 |
| C56 | H58 | 1.108102 |
| C56 | H57 | 1.110425 |
| C56 | C61 | 1.536113 |
| C61 | H63 | 1.109957 |
| C61 | H62 | 1.106189 |
| C64 | C75 | 1.568139 |
| C64 | H65 | 1.111745 |
| C64 | C66 | 1.557507 |
| C66 | H67 | 1.106697 |
| C66 | H74 | 1.110136 |
| C66 | C68 | 1.536496 |
| C68 | H73 | 1.108506 |
| C68 | C70 | 1.531234 |
| C68 | H69 | 1.112824 |
| C70 | C75 | 1.537196 |
| C70 | H71 | 1.108242 |
| C70 | H72 | 1.109887 |
| C75 | H77 | 1.108123 |
| C75 | H76 | 1.109885 |
Solvation input
| CPCM Dielectric | -0.01823999Eh |
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 | -2032.03847269 | Eh |
| Nuclear Repulsion | 5344.58575979 | Eh |
| Electronic Energy | -7376.62423248 | Eh |
| One Electron Energy | -13475.06347897 | Eh |
| Two Electron Energy | 6098.43924649 | Eh |
| Potential Energy | -3977.82743538 | Eh |
| Kinetic Energy | 1945.78896269 | Eh |
| Virial Ratio | 2.04432624 | |
| MP2 Energy | -2035.253819 | Eh |
| Dispersion correction | -0.077301889 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.14178 | 31.13444 | -3.00734 |
| y | 39.53090 | -37.49075 | 2.04015 |
| z | -35.58873 | 35.26323 | -0.32551 |
| μ [Debye] | 9.27398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.03847269 | Eh |
| CPCM Dielectric | -0.01823999 | Eh |
| Nuclear Repulsion | 5344.58575979 | Eh |
| MP2 Energy | -2035.253819 | Eh |
| Dispersion correction | -0.077301889 | Eh |
Report data
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