GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn08-c3-boh3/3t-tbujohnphos-6cn08-c3-boh3-orcasp 3t_tbujohnphos_6cn08_c3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5364 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.978019 |
| Pd1 | O9 | 2.193607 |
| Pd1 | O7 | 2.182338 |
| Pd1 | P30 | 2.294645 |
| O2 | H3 | 0.974493 |
| O2 | B4 | 1.504017 |
| B4 | O7 | 1.537758 |
| B4 | O6 | 1.469195 |
| B4 | O5 | 1.434130 |
| O5 | H28 | 0.971088 |
| O6 | H29 | 0.971737 |
| O7 | H8 | 0.980023 |
| O9 | H10 | 0.992675 |
| O9 | H11 | 1.024491 |
| H12 | C14 | 1.100504 |
| H13 | C15 | 1.101650 |
| C14 | C17 | 1.432379 |
| C14 | C15 | 1.386895 |
| C15 | C18 | 1.426168 |
| H16 | C19 | 1.100187 |
| C17 | C20 | 1.392435 |
| C18 | C21 | 1.442816 |
| C18 | C19 | 1.419188 |
| C19 | C22 | 1.398901 |
| C20 | C21 | 1.424974 |
| C20 | H23 | 1.100289 |
| C21 | C24 | 1.427698 |
| C22 | C25 | 1.432824 |
| C22 | C78 | 1.433049 |
| C24 | C25 | 1.382484 |
| C24 | H26 | 1.101261 |
| C25 | H27 | 1.099196 |
| P30 | C31 | 1.867035 |
| P30 | C52 | 1.948297 |
| P30 | C65 | 1.932625 |
| C31 | C50 | 1.415832 |
| C31 | C32 | 1.428511 |
| C32 | C39 | 1.490786 |
| C32 | C33 | 1.418005 |
| C33 | C35 | 1.396823 |
| C33 | H34 | 1.100091 |
| C35 | C37 | 1.400700 |
| C35 | H36 | 1.100383 |
| C37 | H38 | 1.100196 |
| C37 | C50 | 1.398777 |
| C39 | C40 | 1.416744 |
| C39 | C48 | 1.412028 |
| C40 | H47 | 1.101425 |
| C40 | C41 | 1.402835 |
| C41 | H46 | 1.099430 |
| C41 | C42 | 1.402977 |
| C42 | C44 | 1.401155 |
| C42 | H43 | 1.099861 |
| C44 | H45 | 1.099952 |
| C44 | C48 | 1.405736 |
| C48 | H49 | 1.096178 |
| C50 | H51 | 1.095648 |
| C52 | C53 | 1.543289 |
| C52 | C57 | 1.540733 |
| C52 | C61 | 1.538757 |
| C53 | H56 | 1.107660 |
| C53 | H54 | 1.109393 |
| C53 | H55 | 1.111017 |
| C57 | H58 | 1.106542 |
| C57 | H59 | 1.106498 |
| C57 | H60 | 1.110697 |
| C61 | H62 | 1.106118 |
| C61 | H64 | 1.110537 |
| C61 | H63 | 1.106578 |
| C65 | C66 | 1.538644 |
| C65 | C74 | 1.538487 |
| C65 | C70 | 1.539352 |
| C66 | H67 | 1.103976 |
| C66 | H69 | 1.110319 |
| C66 | H68 | 1.106844 |
| C70 | H73 | 1.105947 |
| C70 | H71 | 1.103586 |
| C70 | H72 | 1.110594 |
| C74 | H75 | 1.103558 |
| C74 | H77 | 1.110310 |
| C74 | H76 | 1.108804 |
| C78 | N79 | 1.174957 |
Solvation input
| CPCM Dielectric | -0.02207153Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2124.33847171 | Eh |
| Nuclear Repulsion | 5581.14499619 | Eh |
| Electronic Energy | -7705.48346790 | Eh |
| One Electron Energy | -14072.60923762 | Eh |
| Two Electron Energy | 6367.12576972 | Eh |
| Potential Energy | -4162.13064165 | Eh |
| Kinetic Energy | 2037.79216994 | Eh |
| Virial Ratio | 2.04247062 | |
| MP2 Energy | -2127.704263 | Eh |
| Dispersion correction | -0.080456371 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.41935 | 4.17760 | -4.24176 |
| y | 71.41695 | -69.71989 | 1.69706 |
| z | 17.18067 | -16.64880 | 0.53187 |
| μ [Debye] | 11.69100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.33847171 | Eh |
| CPCM Dielectric | -0.02207153 | Eh |
| Nuclear Repulsion | 5581.14499619 | Eh |
| MP2 Energy | -2127.704263 | Eh |
| Dispersion correction | -0.080456371 | Eh |
Report data
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