GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-orcasp 3h_ptbu3_6cn06_c2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5666 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.957861 |
| Pd1 | O2 | 2.158960 |
| Pd1 | O7 | 2.217215 |
| Pd1 | P30 | 2.296106 |
| O2 | H3 | 0.976593 |
| O2 | B4 | 1.538797 |
| B4 | O7 | 1.523371 |
| B4 | O5 | 1.427472 |
| B4 | O6 | 1.456926 |
| O5 | H28 | 0.971543 |
| O6 | H29 | 0.972865 |
| O7 | H8 | 0.975712 |
| O9 | H10 | 0.977819 |
| O9 | H11 | 0.992100 |
| H12 | C14 | 1.101045 |
| H13 | C15 | 1.101568 |
| C14 | C15 | 1.385980 |
| C14 | C17 | 1.431173 |
| C15 | C18 | 1.427667 |
| H16 | C19 | 1.100136 |
| C17 | C20 | 1.393792 |
| C18 | C21 | 1.443598 |
| C18 | C19 | 1.419311 |
| C19 | C22 | 1.398846 |
| C20 | C21 | 1.426341 |
| C20 | H23 | 1.101877 |
| C21 | C24 | 1.427634 |
| C22 | C25 | 1.432522 |
| C22 | C70 | 1.433154 |
| C24 | H26 | 1.101102 |
| C24 | C25 | 1.382575 |
| C25 | H27 | 1.099194 |
| P30 | C57 | 1.949075 |
| P30 | C44 | 1.943647 |
| P30 | C31 | 1.947961 |
| C31 | C40 | 1.542430 |
| C31 | C32 | 1.544265 |
| C31 | C36 | 1.541783 |
| C32 | H35 | 1.101482 |
| C32 | H34 | 1.110559 |
| C32 | H33 | 1.100770 |
| C36 | H39 | 1.104672 |
| C36 | H38 | 1.105724 |
| C36 | H37 | 1.110366 |
| C40 | H43 | 1.110593 |
| C40 | H42 | 1.103380 |
| C40 | H41 | 1.105907 |
| C44 | C53 | 1.539210 |
| C44 | C45 | 1.540895 |
| C44 | C49 | 1.544189 |
| C45 | H48 | 1.110074 |
| C45 | H47 | 1.105099 |
| C45 | H46 | 1.107953 |
| C49 | H52 | 1.110839 |
| C49 | H50 | 1.110603 |
| C49 | H51 | 1.104378 |
| C53 | H55 | 1.105915 |
| C53 | H56 | 1.110860 |
| C53 | H54 | 1.103852 |
| C57 | C58 | 1.545542 |
| C57 | C66 | 1.538969 |
| C57 | C62 | 1.541918 |
| C58 | H59 | 1.103644 |
| C58 | H61 | 1.109388 |
| C58 | H60 | 1.110714 |
| C62 | H65 | 1.110655 |
| C62 | H63 | 1.105552 |
| C62 | H64 | 1.105765 |
| C66 | H68 | 1.105962 |
| C66 | H69 | 1.110772 |
| C66 | H67 | 1.104864 |
| C70 | N71 | 1.174833 |
Solvation input
| CPCM Dielectric | -0.01914749Eh |
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 | -1820.38199111 | Eh |
| Nuclear Repulsion | 4152.42255423 | Eh |
| Electronic Energy | -5972.80454534 | Eh |
| One Electron Energy | -10810.04827534 | Eh |
| Two Electron Energy | 4837.24373000 | Eh |
| Potential Energy | -3555.51905311 | Eh |
| Kinetic Energy | 1735.13706200 | Eh |
| Virial Ratio | 2.04912864 | |
| MP2 Energy | -1823.22463818 | Eh |
| Dispersion correction | -0.064966064 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.26489 | -20.10717 | -3.84228 |
| y | 88.00027 | -85.68138 | 2.31889 |
| z | 5.44760 | -4.69975 | 0.74784 |
| μ [Debye] | 11.56439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1820.38199111 | Eh |
| CPCM Dielectric | -0.01914749 | Eh |
| Nuclear Repulsion | 4152.42255423 | Eh |
| MP2 Energy | -1823.22463818 | Eh |
| Dispersion correction | -0.064966064 | Eh |
Report data
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