GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-13-t1 3l-tbumephos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/966 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.338604 |
| Pd1 | O2 | 1.988360 |
| Pd1 | O4 | 2.083908 |
| Pd1 | C10 | 2.347250 |
| Pd1 | P28 | 2.335049 |
| O2 | H3 | 0.978393 |
| O4 | H6 | 0.980392 |
| O4 | B7 | 1.605264 |
| O5 | H27 | 0.973809 |
| O5 | B7 | 1.438446 |
| B7 | C9 | 1.649480 |
| B7 | O8 | 1.436364 |
| O8 | H26 | 0.970969 |
| C9 | C11 | 1.440536 |
| C9 | C10 | 1.418355 |
| C10 | H21 | 1.102443 |
| C10 | C14 | 1.443013 |
| C11 | H19 | 1.101477 |
| C11 | C12 | 1.378560 |
| C12 | C13 | 1.436067 |
| C12 | H20 | 1.102107 |
| C13 | C14 | 1.439132 |
| C13 | C18 | 1.423049 |
| C14 | C15 | 1.420371 |
| C15 | C16 | 1.390995 |
| C15 | H24 | 1.100039 |
| C16 | H25 | 1.100590 |
| C16 | C17 | 1.417474 |
| C17 | H22 | 1.100511 |
| C17 | C18 | 1.390174 |
| C18 | H23 | 1.101318 |
| P28 | C42 | 1.941726 |
| P28 | C29 | 1.922440 |
| P28 | C55 | 1.861179 |
| C29 | C38 | 1.537585 |
| C29 | C30 | 1.541094 |
| C29 | C34 | 1.540394 |
| C30 | H32 | 1.107244 |
| C30 | H31 | 1.110899 |
| C30 | H33 | 1.108834 |
| C34 | H37 | 1.110809 |
| C34 | H35 | 1.109285 |
| C34 | H36 | 1.107816 |
| C38 | H41 | 1.106752 |
| C38 | H40 | 1.104655 |
| C38 | H39 | 1.110921 |
| C42 | C51 | 1.540585 |
| C42 | C43 | 1.544081 |
| C42 | C47 | 1.539036 |
| C43 | H46 | 1.106211 |
| C43 | H44 | 1.110907 |
| C43 | H45 | 1.107735 |
| C47 | H48 | 1.106200 |
| C47 | H50 | 1.110787 |
| C47 | H49 | 1.105702 |
| C51 | H54 | 1.107029 |
| C51 | H53 | 1.106861 |
| C51 | H52 | 1.111081 |
| C55 | C64 | 1.426392 |
| C55 | C56 | 1.416608 |
| C56 | C57 | 1.398480 |
| C56 | H63 | 1.095901 |
| C57 | H58 | 1.100271 |
| C57 | C59 | 1.401244 |
| C59 | H60 | 1.100433 |
| C59 | C61 | 1.396960 |
| C61 | H62 | 1.100213 |
| C61 | C64 | 1.416512 |
| C64 | C65 | 1.495925 |
| C65 | C77 | 1.410573 |
| C65 | C66 | 1.425602 |
| C66 | C71 | 1.411905 |
| C66 | C67 | 1.513952 |
| C67 | H69 | 1.110652 |
| C67 | H70 | 1.105911 |
| C67 | H68 | 1.108188 |
| C71 | C73 | 1.401387 |
| C71 | H72 | 1.100747 |
| C73 | C74 | 1.401788 |
| C73 | H76 | 1.100693 |
| C74 | C77 | 1.400886 |
| C74 | H75 | 1.099906 |
| C77 | H78 | 1.095897 |
Solvation input
| CPCM Dielectric | -0.01839130Eh |
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 | -1995.20632612 | Eh |
| Nuclear Repulsion | 5350.53373800 | Eh |
| Electronic Energy | -7345.74006412 | Eh |
| One Electron Energy | -13437.54206969 | Eh |
| Two Electron Energy | 6091.80200557 | Eh |
| Potential Energy | -3904.23324520 | Eh |
| Kinetic Energy | 1909.02691908 | Eh |
| Virial Ratio | 2.04514311 | |
| MP2 Energy | -1998.38681408 | Eh |
| Dispersion correction | -0.079716950 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.87062 | -54.76090 | 2.10971 |
| y | 9.92990 | -10.14365 | -0.21375 |
| z | -9.52060 | 8.38029 | -1.14031 |
| μ [Debye] | 6.11982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.20632612 | Eh |
| CPCM Dielectric | -0.0183913 | Eh |
| Nuclear Repulsion | 5350.533738 | Eh |
| MP2 Energy | -1998.38681408 | Eh |
| Dispersion correction | -0.079716950 | Eh |
Report data
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