GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne18-ts-et2-et3/3h-ptbu3-6cne18-ts-et2-et3-orcasp 3h_ptbu3_6cne18_ts_et2_et3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5606 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H49BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.998569 |
| Pd1 | P46 | 2.451154 |
| Pd1 | C30 | 2.016559 |
| O2 | H3 | 0.977845 |
| O4 | H5 | 0.983843 |
| O4 | H6 | 0.987951 |
| O7 | H8 | 0.973628 |
| O7 | B9 | 1.371760 |
| B9 | O15 | 1.370735 |
| B9 | O25 | 1.382715 |
| H10 | C11 | 1.108205 |
| C11 | H13 | 1.105273 |
| C11 | H12 | 1.107361 |
| C11 | C17 | 1.524194 |
| H14 | C16 | 1.105317 |
| O15 | C17 | 1.463563 |
| C16 | H18 | 1.107081 |
| C16 | C17 | 1.529267 |
| C16 | H20 | 1.107041 |
| C17 | C23 | 1.587967 |
| H19 | C22 | 1.107089 |
| H21 | C22 | 1.107371 |
| C22 | H27 | 1.107700 |
| C22 | C23 | 1.531021 |
| C23 | O25 | 1.463764 |
| C23 | C26 | 1.524010 |
| H24 | C26 | 1.105156 |
| C26 | H29 | 1.107987 |
| C26 | H28 | 1.107957 |
| C30 | C32 | 1.432377 |
| C30 | C31 | 1.397937 |
| C31 | H42 | 1.102732 |
| C31 | C35 | 1.426003 |
| C32 | H40 | 1.101880 |
| C32 | C33 | 1.388032 |
| C33 | H41 | 1.102085 |
| C33 | C34 | 1.426391 |
| C34 | C39 | 1.419340 |
| C34 | C35 | 1.443281 |
| C35 | C36 | 1.427632 |
| C36 | H44 | 1.101074 |
| C36 | C37 | 1.382614 |
| C37 | C38 | 1.433058 |
| C37 | H45 | 1.099186 |
| C38 | C39 | 1.398691 |
| C38 | C86 | 1.433141 |
| C39 | H43 | 1.100255 |
| P46 | C60 | 1.942081 |
| P46 | C73 | 1.937858 |
| P46 | C47 | 1.939345 |
| C47 | C48 | 1.546279 |
| C47 | C52 | 1.543124 |
| C47 | C56 | 1.538520 |
| C48 | H51 | 1.111378 |
| C48 | H50 | 1.108253 |
| C48 | H49 | 1.104099 |
| C52 | H55 | 1.107024 |
| C52 | H53 | 1.111323 |
| C52 | H54 | 1.105839 |
| C56 | H59 | 1.106502 |
| C56 | H57 | 1.111333 |
| C56 | H58 | 1.105444 |
| C60 | C65 | 1.542831 |
| C60 | C69 | 1.538924 |
| C60 | C61 | 1.544365 |
| C61 | H64 | 1.102274 |
| C61 | H62 | 1.111422 |
| C61 | H63 | 1.104205 |
| C65 | H66 | 1.104738 |
| C65 | H68 | 1.111048 |
| C65 | H67 | 1.105995 |
| C69 | H70 | 1.104885 |
| C69 | H72 | 1.111495 |
| C69 | H71 | 1.106297 |
| C73 | C82 | 1.538935 |
| C73 | C74 | 1.543861 |
| C73 | C78 | 1.541198 |
| C74 | H76 | 1.108296 |
| C74 | H75 | 1.111408 |
| C74 | H77 | 1.102059 |
| C78 | H81 | 1.105613 |
| C78 | H80 | 1.107024 |
| C78 | H79 | 1.110840 |
| C82 | H85 | 1.111655 |
| C82 | H83 | 1.105208 |
| C82 | H84 | 1.105225 |
| C86 | N87 | 1.174885 |
Solvation input
| CPCM Dielectric | -0.01889639Eh |
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 | -2054.19544515 | Eh |
| Nuclear Repulsion | 5342.92360669 | Eh |
| Electronic Energy | -7397.11905184 | Eh |
| One Electron Energy | -13501.36257720 | Eh |
| Two Electron Energy | 6104.24352536 | Eh |
| Potential Energy | -4022.12206506 | Eh |
| Kinetic Energy | 1967.92661991 | Eh |
| Virial Ratio | 2.04383742 | |
| MP2 Energy | -2057.50146336 | Eh |
| Dispersion correction | -0.075786037 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.13108 | 35.62320 | 1.49212 |
| y | 49.98279 | -46.77017 | 3.21262 |
| z | 28.76302 | -27.40097 | 1.36205 |
| μ [Debye] | 9.64629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.19544515 | Eh |
| CPCM Dielectric | -0.01889639 | Eh |
| Nuclear Repulsion | 5342.92360669 | Eh |
| MP2 Energy | -2057.50146336 | Eh |
| Dispersion correction | -0.075786037 | Eh |
Report data
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