GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-16-t2-h2o 9a-cbujohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/656 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.022865 |
| Pd1 | O2 | 2.163768 |
| Pd1 | C12 | 2.019335 |
| Pd1 | P31 | 2.400986 |
| O2 | H3 | 0.980382 |
| O2 | B4 | 1.403041 |
| B4 | O6 | 1.377281 |
| B4 | O5 | 1.350937 |
| O5 | H29 | 1.011630 |
| O6 | H30 | 0.973598 |
| O7 | H8 | 0.978556 |
| O9 | H10 | 0.975851 |
| O9 | H11 | 1.015370 |
| C12 | C14 | 1.431037 |
| C12 | C13 | 1.392953 |
| C13 | C17 | 1.428491 |
| C13 | H24 | 1.102053 |
| C14 | C15 | 1.389647 |
| C14 | H22 | 1.103073 |
| C15 | H23 | 1.102375 |
| C15 | C16 | 1.425110 |
| C16 | C17 | 1.443174 |
| C16 | C21 | 1.425887 |
| C17 | C18 | 1.426937 |
| C18 | H27 | 1.101742 |
| C18 | C19 | 1.387078 |
| C19 | H28 | 1.100887 |
| C19 | C20 | 1.422047 |
| C20 | H25 | 1.100647 |
| C20 | C21 | 1.387228 |
| C21 | H26 | 1.101681 |
| P31 | C53 | 1.862700 |
| P31 | C32 | 1.852906 |
| P31 | C64 | 1.851793 |
| C32 | C33 | 1.423196 |
| C32 | C51 | 1.411253 |
| C33 | C34 | 1.495542 |
| C33 | C45 | 1.409494 |
| C34 | C35 | 1.410406 |
| C34 | C43 | 1.413764 |
| C35 | C37 | 1.405249 |
| C35 | H36 | 1.100760 |
| C37 | C39 | 1.407960 |
| C37 | H38 | 1.100475 |
| C39 | C41 | 1.404934 |
| C39 | H40 | 1.100516 |
| C41 | H42 | 1.099640 |
| C41 | C43 | 1.405842 |
| C43 | H44 | 1.099595 |
| C45 | H46 | 1.100795 |
| C45 | C47 | 1.402000 |
| C47 | C48 | 1.400915 |
| C47 | H50 | 1.100465 |
| C48 | H49 | 1.100545 |
| C48 | C51 | 1.402506 |
| C51 | H52 | 1.098087 |
| C53 | H63 | 1.106746 |
| C53 | C60 | 1.555695 |
| C53 | C54 | 1.560188 |
| C54 | H55 | 1.106110 |
| C54 | H59 | 1.108011 |
| C54 | C56 | 1.551318 |
| C56 | H58 | 1.107643 |
| C56 | C60 | 1.551959 |
| C56 | H57 | 1.108256 |
| C60 | H61 | 1.109359 |
| C60 | H62 | 1.108497 |
| C64 | C71 | 1.559567 |
| C64 | H74 | 1.111179 |
| C64 | C65 | 1.559007 |
| C65 | H66 | 1.106646 |
| C65 | C67 | 1.548947 |
| C65 | H70 | 1.108138 |
| C67 | C71 | 1.549991 |
| C67 | H68 | 1.107747 |
| C67 | H69 | 1.109310 |
| C71 | H72 | 1.108664 |
| C71 | H73 | 1.108712 |
Solvation input
| CPCM Dielectric | -0.01673975Eh |
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 | -2029.91041196 | Eh |
| Nuclear Repulsion | 5099.86020107 | Eh |
| Electronic Energy | -7129.77061303 | Eh |
| One Electron Energy | -12986.70768633 | Eh |
| Two Electron Energy | 5856.93707330 | Eh |
| Potential Energy | -3973.70518896 | Eh |
| Kinetic Energy | 1943.79477700 | Eh |
| Virial Ratio | 2.04430284 | |
| MP2 Energy | -2033.08462405 | Eh |
| Dispersion correction | -0.072118618 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.16833 | 31.33140 | -1.83692 |
| y | -1.70816 | 0.47782 | -1.23034 |
| z | 27.44861 | -26.20012 | 1.24849 |
| μ [Debye] | 6.45373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2029.91041196 | Eh |
| CPCM Dielectric | -0.01673975 | Eh |
| Nuclear Repulsion | 5099.86020107 | Eh |
| MP2 Energy | -2033.08462405 | Eh |
| Dispersion correction | -0.072118618 | Eh |
Report data
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