GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-14-ts-t1-t2/3f-pcy2tbu-14-ts-t1-t2-orcasp 3f-pcy2tbu-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4746 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.990873 |
| Pd1 | O4 | 2.101734 |
| Pd1 | C9 | 2.174796 |
| Pd1 | P28 | 2.296919 |
| O2 | H3 | 0.978000 |
| O4 | H6 | 0.977631 |
| O4 | B7 | 1.512963 |
| O5 | H27 | 0.973718 |
| O5 | B7 | 1.414081 |
| B7 | O8 | 1.412634 |
| B7 | C9 | 1.916243 |
| O8 | H26 | 0.972419 |
| C9 | C11 | 1.439997 |
| C9 | C10 | 1.401413 |
| C10 | C14 | 1.424507 |
| C10 | H21 | 1.102179 |
| C11 | H19 | 1.102202 |
| C11 | C12 | 1.383505 |
| C12 | C13 | 1.428937 |
| C12 | H20 | 1.101913 |
| C13 | C18 | 1.423910 |
| C13 | C14 | 1.444335 |
| C14 | C15 | 1.426953 |
| C15 | C16 | 1.386998 |
| C15 | H24 | 1.101387 |
| C16 | H25 | 1.100589 |
| C16 | C17 | 1.421423 |
| C17 | C18 | 1.388602 |
| C17 | H22 | 1.100747 |
| C18 | H23 | 1.101420 |
| P28 | C46 | 1.871179 |
| P28 | C63 | 1.916852 |
| P28 | C29 | 1.873855 |
| C29 | C43 | 1.544199 |
| C29 | C30 | 1.543138 |
| C29 | H42 | 1.113939 |
| C30 | C31 | 1.534719 |
| C30 | H40 | 1.107402 |
| C30 | H41 | 1.112482 |
| C31 | H33 | 1.113489 |
| C31 | H32 | 1.110260 |
| C31 | C34 | 1.531445 |
| C34 | H35 | 1.110027 |
| C34 | C37 | 1.531575 |
| C34 | H36 | 1.113261 |
| C37 | H39 | 1.109894 |
| C37 | H38 | 1.113894 |
| C37 | C43 | 1.534916 |
| C43 | H45 | 1.107290 |
| C43 | H44 | 1.110404 |
| C46 | C47 | 1.538961 |
| C46 | C60 | 1.543395 |
| C46 | H59 | 1.110183 |
| C47 | C50 | 1.536874 |
| C47 | H49 | 1.112422 |
| C47 | H48 | 1.109201 |
| C50 | H51 | 1.110442 |
| C50 | C53 | 1.533148 |
| C50 | H52 | 1.113201 |
| C53 | C55 | 1.533486 |
| C53 | H58 | 1.110258 |
| C53 | H54 | 1.113899 |
| C55 | H57 | 1.110180 |
| C55 | C60 | 1.534358 |
| C55 | H56 | 1.113128 |
| C60 | H61 | 1.110832 |
| C60 | H62 | 1.108243 |
| C63 | C72 | 1.538257 |
| C63 | C64 | 1.543418 |
| C63 | C68 | 1.540557 |
| C64 | H65 | 1.106772 |
| C64 | H67 | 1.110932 |
| C64 | H66 | 1.108571 |
| C68 | H70 | 1.110647 |
| C68 | H69 | 1.109523 |
| C68 | H71 | 1.108308 |
| C72 | H73 | 1.106997 |
| C72 | H75 | 1.107696 |
| C72 | H74 | 1.110913 |
Solvation input
| CPCM Dielectric | -0.01556577Eh |
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 | -1806.44416122 | Eh |
| Nuclear Repulsion | 4289.92250732 | Eh |
| Electronic Energy | -6096.36666853 | Eh |
| One Electron Energy | -11064.50736266 | Eh |
| Two Electron Energy | 4968.14069413 | Eh |
| Potential Energy | -3527.49618930 | Eh |
| Kinetic Energy | 1721.05202808 | Eh |
| Virial Ratio | 2.04961624 | |
| MP2 Energy | -1809.30216951 | Eh |
| Dispersion correction | -0.065057069 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.24169 | -58.37288 | 1.86881 |
| y | -28.41410 | 27.47257 | -0.94153 |
| z | 31.69387 | -30.78267 | 0.91119 |
| μ [Debye] | 5.80131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.44416122 | Eh |
| CPCM Dielectric | -0.01556577 | Eh |
| Nuclear Repulsion | 4289.92250732 | Eh |
| MP2 Energy | -1809.30216951 | Eh |
| Dispersion correction | -0.065057069 | Eh |
Report data
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