GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn13-t1/3t-tbujohnphos-6cn13-t1-orcasp 3t_tbujohnphos_6cn13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5354 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.314780 |
| Pd1 | O2 | 1.986222 |
| Pd1 | O4 | 2.093495 |
| Pd1 | C10 | 2.381371 |
| Pd1 | P27 | 2.336297 |
| O2 | H3 | 0.978461 |
| O4 | B7 | 1.570944 |
| O4 | H6 | 0.981972 |
| O5 | B7 | 1.451499 |
| O5 | H25 | 0.972004 |
| B7 | C9 | 1.649496 |
| B7 | O8 | 1.438714 |
| O8 | H26 | 0.973314 |
| C9 | C11 | 1.442598 |
| C9 | C10 | 1.417312 |
| C10 | C14 | 1.439222 |
| C10 | H21 | 1.102181 |
| C11 | H19 | 1.100326 |
| C11 | C12 | 1.378273 |
| C12 | H20 | 1.101702 |
| C12 | C13 | 1.437562 |
| C13 | C18 | 1.418314 |
| C13 | C14 | 1.439985 |
| C14 | C15 | 1.421248 |
| C15 | H23 | 1.099586 |
| C15 | C16 | 1.386089 |
| C16 | H24 | 1.099041 |
| C16 | C17 | 1.428385 |
| C17 | C18 | 1.400962 |
| C17 | C75 | 1.433847 |
| C18 | H22 | 1.099995 |
| P27 | C28 | 1.859083 |
| P27 | C62 | 1.939636 |
| P27 | C49 | 1.922227 |
| C28 | C37 | 1.427188 |
| C28 | C29 | 1.415830 |
| C29 | C31 | 1.398856 |
| C29 | H30 | 1.096077 |
| C31 | H32 | 1.100200 |
| C31 | C33 | 1.400887 |
| C33 | C35 | 1.397272 |
| C33 | H34 | 1.100385 |
| C35 | H36 | 1.100155 |
| C35 | C37 | 1.417151 |
| C37 | C38 | 1.491246 |
| C38 | C39 | 1.411590 |
| C38 | C47 | 1.415758 |
| C39 | H40 | 1.095312 |
| C39 | C41 | 1.403641 |
| C41 | H42 | 1.100031 |
| C41 | C43 | 1.402734 |
| C43 | H46 | 1.100746 |
| C43 | C44 | 1.404467 |
| C44 | H45 | 1.099891 |
| C44 | C47 | 1.403905 |
| C47 | H48 | 1.101241 |
| C49 | C54 | 1.537995 |
| C49 | C58 | 1.540747 |
| C49 | C50 | 1.540511 |
| C50 | H52 | 1.110646 |
| C50 | H51 | 1.109416 |
| C50 | H53 | 1.107102 |
| C54 | H56 | 1.104211 |
| C54 | H55 | 1.110815 |
| C54 | H57 | 1.106843 |
| C58 | H59 | 1.110791 |
| C58 | H61 | 1.106863 |
| C58 | H60 | 1.108307 |
| C62 | C67 | 1.545346 |
| C62 | C71 | 1.538990 |
| C62 | C63 | 1.540405 |
| C63 | H64 | 1.110742 |
| C63 | H65 | 1.106838 |
| C63 | H66 | 1.105993 |
| C67 | H68 | 1.111044 |
| C67 | H70 | 1.106987 |
| C67 | H69 | 1.106531 |
| C71 | H72 | 1.105793 |
| C71 | H73 | 1.110548 |
| C71 | H74 | 1.106450 |
| C75 | N76 | 1.174522 |
Solvation input
| CPCM Dielectric | -0.02038747Eh |
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 | -2048.03753895 | Eh |
| Nuclear Repulsion | 5374.70998213 | Eh |
| Electronic Energy | -7422.74752108 | Eh |
| One Electron Energy | -13555.37106182 | Eh |
| Two Electron Energy | 6132.62354074 | Eh |
| Potential Energy | -4009.70781090 | Eh |
| Kinetic Energy | 1961.67027194 | Eh |
| Virial Ratio | 2.04402741 | |
| MP2 Energy | -2051.28058273 | Eh |
| Dispersion correction | -0.078474658 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.54122 | -42.98179 | 3.55943 |
| y | 11.41196 | -12.20337 | -0.79142 |
| z | 14.79566 | -15.48473 | -0.68906 |
| μ [Debye] | 9.43232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.03753895 | Eh |
| CPCM Dielectric | -0.02038747 | Eh |
| Nuclear Repulsion | 5374.70998213 | Eh |
| MP2 Energy | -2051.28058273 | Eh |
| Dispersion correction | -0.078474658 | Eh |
Report data
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