GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-04-ts-c1-c2 3l-tbumephos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/983 |
| 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 | 2.259183 |
| Pd1 | O4 | 2.095188 |
| Pd1 | O2 | 2.017320 |
| Pd1 | P28 | 2.290158 |
| O2 | H3 | 0.978972 |
| O4 | H6 | 0.977924 |
| O4 | B7 | 1.526621 |
| O5 | H26 | 0.974640 |
| O5 | B7 | 1.420401 |
| B7 | C9 | 1.803293 |
| B7 | O8 | 1.428289 |
| O8 | H27 | 0.972938 |
| C9 | C11 | 1.444000 |
| C9 | C10 | 1.402397 |
| C10 | H21 | 1.102229 |
| C10 | C14 | 1.423390 |
| C11 | H19 | 1.101433 |
| C11 | C12 | 1.382631 |
| C12 | C13 | 1.430321 |
| C12 | H20 | 1.101761 |
| C13 | C14 | 1.443482 |
| C13 | C18 | 1.422927 |
| C14 | C15 | 1.425788 |
| C15 | H24 | 1.101425 |
| C15 | C16 | 1.387626 |
| C16 | H25 | 1.100523 |
| C16 | C17 | 1.421157 |
| C17 | C18 | 1.389498 |
| C17 | H22 | 1.100821 |
| C18 | H23 | 1.101346 |
| P28 | C29 | 1.947153 |
| P28 | C55 | 1.859443 |
| P28 | C42 | 1.928745 |
| C29 | C38 | 1.539299 |
| C29 | C30 | 1.540862 |
| C29 | C34 | 1.544547 |
| C30 | H31 | 1.106272 |
| C30 | H33 | 1.106785 |
| C30 | H32 | 1.111129 |
| C34 | H36 | 1.107595 |
| C34 | H35 | 1.107278 |
| C34 | H37 | 1.110941 |
| C38 | H40 | 1.106752 |
| C38 | H39 | 1.110687 |
| C38 | H41 | 1.105721 |
| C42 | C51 | 1.536824 |
| C42 | C47 | 1.535940 |
| C42 | C43 | 1.538155 |
| C43 | H46 | 1.106440 |
| C43 | H44 | 1.103273 |
| C43 | H45 | 1.111040 |
| C47 | H49 | 1.103093 |
| C47 | H50 | 1.106711 |
| C47 | H48 | 1.109824 |
| C51 | H54 | 1.110206 |
| C51 | H53 | 1.103813 |
| C51 | H52 | 1.108223 |
| C55 | C56 | 1.415928 |
| C55 | C64 | 1.424826 |
| C56 | H63 | 1.096355 |
| C56 | C57 | 1.398856 |
| C57 | H58 | 1.100305 |
| C57 | C59 | 1.400807 |
| C59 | H60 | 1.100485 |
| C59 | C61 | 1.397835 |
| C61 | H62 | 1.100739 |
| C61 | C64 | 1.415930 |
| C64 | C65 | 1.499381 |
| C65 | C77 | 1.406935 |
| C65 | C66 | 1.424946 |
| C66 | C71 | 1.407446 |
| C66 | C67 | 1.508358 |
| C67 | H68 | 1.107533 |
| C67 | H69 | 1.107397 |
| C67 | H70 | 1.109615 |
| C71 | H72 | 1.101475 |
| C71 | C73 | 1.403784 |
| C73 | C74 | 1.402115 |
| C73 | H76 | 1.100665 |
| C74 | H75 | 1.100295 |
| C74 | C77 | 1.403913 |
| C77 | H78 | 1.096357 |
Solvation input
| CPCM Dielectric | -0.01761034Eh |
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 | -1995.18431204 | Eh |
| Nuclear Repulsion | 5316.13804487 | Eh |
| Electronic Energy | -7311.32235691 | Eh |
| One Electron Energy | -13368.82417844 | Eh |
| Two Electron Energy | 6057.50182153 | Eh |
| Potential Energy | -3904.22416036 | Eh |
| Kinetic Energy | 1909.03984832 | Eh |
| Virial Ratio | 2.04512450 | |
| MP2 Energy | -1998.36560619 | Eh |
| Dispersion correction | -0.079613755 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.24262 | -9.46326 | 0.77936 |
| y | -75.69849 | 73.11367 | -2.58483 |
| z | -64.95679 | 63.82260 | -1.13419 |
| μ [Debye] | 7.44322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.18431204 | Eh |
| CPCM Dielectric | -0.01761034 | Eh |
| Nuclear Repulsion | 5316.13804487 | Eh |
| MP2 Energy | -1998.36560619 | Eh |
| Dispersion correction | -0.079613755 | Eh |
Report data
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