GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn16-t2-h2o/3h-ptbu3-6cn16-t2-h2o-orcasp 3h_ptbu3_6cn16_t2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5646 |
| 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 | C12 | 2.007008 |
| Pd1 | O7 | 2.023109 |
| Pd1 | O2 | 2.201985 |
| Pd1 | P30 | 2.483616 |
| O2 | H3 | 0.976484 |
| O2 | B4 | 1.426535 |
| B4 | O5 | 1.345869 |
| B4 | O6 | 1.372953 |
| O5 | H28 | 1.007264 |
| O6 | H29 | 0.973702 |
| O7 | H8 | 0.978669 |
| O9 | H10 | 0.973253 |
| O9 | H11 | 1.020362 |
| C12 | C13 | 1.393991 |
| C12 | C14 | 1.430971 |
| C13 | H24 | 1.101915 |
| C13 | C17 | 1.426861 |
| C14 | C15 | 1.387852 |
| C14 | H22 | 1.102834 |
| C15 | H23 | 1.101830 |
| C15 | C16 | 1.426686 |
| C16 | C21 | 1.419879 |
| C16 | C17 | 1.443108 |
| C17 | C18 | 1.427529 |
| C18 | H26 | 1.100956 |
| C18 | C19 | 1.382626 |
| C19 | H27 | 1.099218 |
| C19 | C20 | 1.432843 |
| C20 | C70 | 1.433360 |
| C20 | C21 | 1.398572 |
| C21 | H25 | 1.100213 |
| P30 | C57 | 1.939038 |
| P30 | C44 | 1.948904 |
| P30 | C31 | 1.942661 |
| C31 | C40 | 1.538641 |
| C31 | C36 | 1.546111 |
| C31 | C32 | 1.542360 |
| C32 | H34 | 1.108119 |
| C32 | H33 | 1.105676 |
| C32 | H35 | 1.110556 |
| C36 | H39 | 1.111433 |
| C36 | H38 | 1.102462 |
| C36 | H37 | 1.106224 |
| C40 | H41 | 1.104342 |
| C40 | H43 | 1.111384 |
| C40 | H42 | 1.106749 |
| C44 | C45 | 1.545872 |
| C44 | C53 | 1.537796 |
| C44 | C49 | 1.542050 |
| C45 | H46 | 1.111175 |
| C45 | H48 | 1.103154 |
| C45 | H47 | 1.111774 |
| C49 | H51 | 1.110838 |
| C49 | H52 | 1.105424 |
| C49 | H50 | 1.105785 |
| C53 | H55 | 1.105968 |
| C53 | H56 | 1.111567 |
| C53 | H54 | 1.105625 |
| C57 | C58 | 1.541131 |
| C57 | C66 | 1.538606 |
| C57 | C62 | 1.542721 |
| C58 | H60 | 1.108144 |
| C58 | H61 | 1.105123 |
| C58 | H59 | 1.110549 |
| C62 | H63 | 1.111053 |
| C62 | H65 | 1.101925 |
| C62 | H64 | 1.104909 |
| C66 | H67 | 1.111492 |
| C66 | H69 | 1.106082 |
| C66 | H68 | 1.104626 |
| C70 | N71 | 1.174851 |
Solvation input
| CPCM Dielectric | -0.01835838Eh |
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 | -1820.34975629 | Eh |
| Nuclear Repulsion | 4079.76927491 | Eh |
| Electronic Energy | -5900.11903120 | Eh |
| One Electron Energy | -10665.41655988 | Eh |
| Two Electron Energy | 4765.29752868 | Eh |
| Potential Energy | -3555.44392018 | Eh |
| Kinetic Energy | 1735.09416389 | Eh |
| Virial Ratio | 2.04913600 | |
| MP2 Energy | -1823.18635196 | Eh |
| Dispersion correction | -0.063146637 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.05191 | 34.05898 | -4.99293 |
| y | 13.36531 | -12.90538 | 0.45993 |
| z | 2.44127 | -1.54804 | 0.89322 |
| μ [Debye] | 12.94539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1820.34975629 | Eh |
| CPCM Dielectric | -0.01835838 | Eh |
| Nuclear Repulsion | 4079.76927491 | Eh |
| MP2 Energy | -1823.18635196 | Eh |
| Dispersion correction | -0.063146637 | Eh |
Report data
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