GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-14-ts-t1-t2/3k-phjohnphos-14-ts-t1-t2-orcasp 3k-phjohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4396 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.159385 |
| Pd1 | O4 | 2.085240 |
| Pd1 | O2 | 1.995479 |
| Pd1 | P28 | 2.296387 |
| O2 | H3 | 0.978529 |
| O4 | B7 | 1.503749 |
| O4 | H6 | 0.984100 |
| O5 | B7 | 1.413759 |
| O5 | H27 | 0.972437 |
| B7 | O8 | 1.412797 |
| O8 | H26 | 0.971482 |
| C9 | C11 | 1.440891 |
| C9 | C10 | 1.401643 |
| C10 | C14 | 1.423497 |
| C10 | H21 | 1.100726 |
| C11 | C12 | 1.383661 |
| C11 | H19 | 1.102097 |
| C12 | H20 | 1.101810 |
| C12 | C13 | 1.429253 |
| C13 | C14 | 1.443845 |
| C13 | C18 | 1.423680 |
| C14 | C15 | 1.426715 |
| C15 | H24 | 1.101560 |
| C15 | C16 | 1.387009 |
| C16 | H25 | 1.100570 |
| C16 | C17 | 1.421456 |
| C17 | H22 | 1.100766 |
| C17 | C18 | 1.388801 |
| C18 | H23 | 1.101408 |
| P28 | C61 | 1.838621 |
| P28 | C50 | 1.842743 |
| P28 | C29 | 1.840221 |
| C29 | C30 | 1.421630 |
| C29 | C48 | 1.408000 |
| C30 | C42 | 1.408337 |
| C30 | C31 | 1.493356 |
| C31 | C40 | 1.413595 |
| C31 | C32 | 1.409985 |
| C32 | H39 | 1.098336 |
| C32 | C33 | 1.405395 |
| C33 | C35 | 1.404359 |
| C33 | H34 | 1.100918 |
| C35 | H36 | 1.099158 |
| C35 | C37 | 1.404607 |
| C37 | H38 | 1.099800 |
| C37 | C40 | 1.401230 |
| C40 | H41 | 1.099887 |
| C42 | C44 | 1.402754 |
| C42 | H43 | 1.100663 |
| C44 | H45 | 1.100587 |
| C44 | C46 | 1.402022 |
| C46 | C48 | 1.402472 |
| C46 | H47 | 1.100429 |
| C48 | H49 | 1.100071 |
| C50 | C59 | 1.409861 |
| C50 | C51 | 1.412654 |
| C51 | H52 | 1.106685 |
| C51 | C53 | 1.401744 |
| C53 | C55 | 1.405341 |
| C53 | H54 | 1.101014 |
| C55 | C57 | 1.403351 |
| C55 | H56 | 1.100946 |
| C57 | C59 | 1.404125 |
| C57 | H58 | 1.100793 |
| C59 | H60 | 1.099779 |
| C61 | C62 | 1.409617 |
| C61 | C70 | 1.410823 |
| C62 | C64 | 1.403455 |
| C62 | H63 | 1.099891 |
| C64 | C66 | 1.404001 |
| C64 | H65 | 1.100645 |
| C66 | H67 | 1.100682 |
| C66 | C68 | 1.404906 |
| C68 | C70 | 1.402814 |
| C68 | H69 | 1.100738 |
| C70 | H71 | 1.100902 |
Solvation input
| CPCM Dielectric | -0.01976686Eh |
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 | -2103.28716836 | Eh |
| Nuclear Repulsion | 5356.56262260 | Eh |
| Electronic Energy | -7459.84979096 | Eh |
| One Electron Energy | -13595.45849502 | Eh |
| Two Electron Energy | 6135.60870406 | Eh |
| Potential Energy | -4119.93408123 | Eh |
| Kinetic Energy | 2016.64691287 | Eh |
| Virial Ratio | 2.04296253 | |
| MP2 Energy | -2106.56555284 | Eh |
| Dispersion correction | -0.074763195 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.20080 | -28.36071 | 1.84009 |
| y | -36.08838 | 35.42520 | -0.66317 |
| z | 7.35361 | -7.27224 | 0.08137 |
| μ [Debye] | 4.97592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.28716836 | Eh |
| CPCM Dielectric | -0.01976686 | Eh |
| Nuclear Repulsion | 5356.5626226 | Eh |
| MP2 Energy | -2106.56555284 | Eh |
| Dispersion correction | -0.074763195 | Eh |
Report data
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