GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-04-ts-c1-c2/3k-phjohnphos-04-ts-c1-c2-orcasp 3k-phjohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4416 |
| 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 | O4 | 2.125778 |
| Pd1 | C9 | 2.201585 |
| Pd1 | O2 | 2.008628 |
| Pd1 | P28 | 2.234147 |
| O2 | H3 | 0.979764 |
| O4 | H6 | 0.979108 |
| O4 | B7 | 1.513150 |
| O5 | H27 | 0.973440 |
| O5 | B7 | 1.430456 |
| B7 | O8 | 1.420693 |
| B7 | C9 | 1.842258 |
| O8 | H26 | 0.971568 |
| C9 | C11 | 1.437526 |
| C9 | C10 | 1.407769 |
| C10 | C14 | 1.423200 |
| C10 | H21 | 1.104196 |
| C11 | H19 | 1.099238 |
| C11 | C12 | 1.381946 |
| C12 | H20 | 1.102111 |
| C12 | C13 | 1.428454 |
| C13 | C18 | 1.422864 |
| C13 | C14 | 1.443136 |
| C14 | C15 | 1.426032 |
| C15 | C16 | 1.386925 |
| C15 | H24 | 1.101437 |
| C16 | C17 | 1.421106 |
| C16 | H25 | 1.100475 |
| C17 | H22 | 1.100842 |
| C17 | C18 | 1.388870 |
| C18 | H23 | 1.101453 |
| P28 | C61 | 1.843894 |
| P28 | C29 | 1.844008 |
| P28 | C50 | 1.844782 |
| C29 | C30 | 1.425597 |
| C29 | C48 | 1.407443 |
| C30 | C31 | 1.408054 |
| C30 | C37 | 1.495057 |
| C31 | H32 | 1.100590 |
| C31 | C33 | 1.402913 |
| C33 | C35 | 1.399699 |
| C33 | H34 | 1.100178 |
| C35 | C48 | 1.402928 |
| C35 | H36 | 1.099665 |
| C37 | C38 | 1.410924 |
| C37 | C46 | 1.409842 |
| C38 | H39 | 1.099866 |
| C38 | C40 | 1.401663 |
| C40 | C42 | 1.404379 |
| C40 | H41 | 1.100422 |
| C42 | H43 | 1.100554 |
| C42 | C44 | 1.403434 |
| C44 | C46 | 1.404197 |
| C44 | H45 | 1.100689 |
| C46 | H47 | 1.098608 |
| C48 | H49 | 1.098387 |
| C50 | C59 | 1.409463 |
| C50 | C51 | 1.411252 |
| C51 | C53 | 1.401486 |
| C51 | H52 | 1.099945 |
| C53 | H54 | 1.100661 |
| C53 | C55 | 1.405347 |
| C55 | C57 | 1.402619 |
| C55 | H56 | 1.100799 |
| C57 | C59 | 1.404226 |
| C57 | H58 | 1.100569 |
| C59 | H60 | 1.103573 |
| C61 | C70 | 1.411134 |
| C61 | C62 | 1.408925 |
| C62 | C64 | 1.404313 |
| C62 | H63 | 1.104557 |
| C64 | H65 | 1.100853 |
| C64 | C66 | 1.403019 |
| C66 | H67 | 1.100901 |
| C66 | C68 | 1.404877 |
| C68 | H69 | 1.100887 |
| C68 | C70 | 1.401370 |
| C70 | H71 | 1.100863 |
Solvation input
| CPCM Dielectric | -0.02124719Eh |
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 | -2103.27865849 | Eh |
| Nuclear Repulsion | 5552.06863696 | Eh |
| Electronic Energy | -7655.34729544 | Eh |
| One Electron Energy | -13986.05401947 | Eh |
| Two Electron Energy | 6330.70672403 | Eh |
| Potential Energy | -4119.95966835 | Eh |
| Kinetic Energy | 2016.68100986 | Eh |
| Virial Ratio | 2.04294068 | |
| MP2 Energy | -2106.56825648 | Eh |
| Dispersion correction | -0.079447616 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.76113 | -48.23526 | 1.52587 |
| y | 106.87738 | -104.30649 | 2.57089 |
| z | -64.16273 | 62.42362 | -1.73911 |
| μ [Debye] | 8.79119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.27865849 | Eh |
| CPCM Dielectric | -0.02124719 | Eh |
| Nuclear Repulsion | 5552.06863696 | Eh |
| MP2 Energy | -2106.56825648 | Eh |
| Dispersion correction | -0.079447616 | Eh |
Report data
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