GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne04-ts-ec1-ec2/3h-ptbu3-6cne04-ts-ec1-ec2-orcasp 3h_ptbu3_6cne04_ts_ec1_ec2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5628 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H47BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O17 | 2.099614 |
| Pd1 | C72 | 2.207412 |
| Pd1 | O2 | 2.033354 |
| Pd1 | P27 | 2.312944 |
| O2 | H3 | 0.977054 |
| H4 | C8 | 1.105192 |
| H5 | C7 | 1.108020 |
| H6 | C7 | 1.107949 |
| C7 | H11 | 1.107870 |
| C7 | C14 | 1.536917 |
| C8 | H10 | 1.108937 |
| C8 | C13 | 1.530275 |
| C8 | H9 | 1.107896 |
| H12 | C15 | 1.107926 |
| C13 | C15 | 1.536251 |
| C13 | C14 | 1.589346 |
| C13 | O23 | 1.437406 |
| C14 | O18 | 1.443517 |
| C14 | C22 | 1.527258 |
| C15 | H16 | 1.107803 |
| C15 | H24 | 1.104700 |
| O17 | B21 | 1.481926 |
| O17 | H19 | 0.983388 |
| O18 | B21 | 1.425721 |
| H20 | C22 | 1.108167 |
| B21 | O23 | 1.419162 |
| B21 | C72 | 1.907092 |
| C22 | H26 | 1.108699 |
| C22 | H25 | 1.105692 |
| P27 | C58 | 1.948070 |
| P27 | C35 | 1.940859 |
| P27 | C44 | 1.949375 |
| H28 | C30 | 1.102442 |
| H29 | C30 | 1.108342 |
| C30 | C35 | 1.541403 |
| C30 | H31 | 1.110781 |
| H32 | C34 | 1.103855 |
| H33 | C36 | 1.104599 |
| C34 | H37 | 1.111064 |
| C34 | C35 | 1.540509 |
| C34 | H39 | 1.105236 |
| C35 | C36 | 1.541007 |
| C36 | H40 | 1.110414 |
| C36 | H38 | 1.108378 |
| H41 | C43 | 1.109055 |
| H42 | C43 | 1.102755 |
| C43 | H48 | 1.100725 |
| C43 | C44 | 1.543525 |
| C44 | C50 | 1.540483 |
| C44 | C46 | 1.541789 |
| H45 | C46 | 1.104359 |
| C46 | H47 | 1.104718 |
| C46 | H52 | 1.110220 |
| H49 | C50 | 1.105927 |
| C50 | H53 | 1.111142 |
| C50 | H51 | 1.103176 |
| H54 | C56 | 1.107438 |
| H55 | C56 | 1.104149 |
| C56 | C58 | 1.545436 |
| C56 | H57 | 1.110921 |
| C58 | C61 | 1.539273 |
| C58 | C59 | 1.542379 |
| C59 | H65 | 1.106092 |
| C59 | H60 | 1.110798 |
| C59 | H66 | 1.108698 |
| C61 | H62 | 1.105137 |
| C61 | H63 | 1.110687 |
| C61 | H64 | 1.106325 |
| H67 | C69 | 1.100622 |
| H68 | C70 | 1.101769 |
| C69 | C70 | 1.382159 |
| C69 | C72 | 1.436203 |
| C70 | C73 | 1.429550 |
| H71 | C74 | 1.100004 |
| C72 | C75 | 1.405377 |
| C73 | C74 | 1.418722 |
| C73 | C76 | 1.444205 |
| C74 | C77 | 1.399567 |
| C75 | C76 | 1.423140 |
| C75 | H78 | 1.102799 |
| C76 | C79 | 1.426596 |
| C77 | C83 | 1.433763 |
| C77 | C80 | 1.432120 |
| C79 | C80 | 1.382812 |
| C79 | H81 | 1.100858 |
| C80 | H82 | 1.098969 |
| C83 | N84 | 1.174535 |
Solvation input
| CPCM Dielectric | -0.01840864Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| B | 1.9200 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1977.90847787 | Eh |
| Nuclear Repulsion | 5182.47923539 | Eh |
| Electronic Energy | -7160.38771325 | Eh |
| One Electron Energy | -13075.92570530 | Eh |
| Two Electron Energy | 5915.53799204 | Eh |
| Potential Energy | -3869.64381764 | Eh |
| Kinetic Energy | 1891.73533977 | Eh |
| Virial Ratio | 2.04555243 | |
| MP2 Energy | -1981.10316567 | Eh |
| Dispersion correction | -0.075669042 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.14866 | 7.52907 | 2.38040 |
| y | 33.07784 | -34.09326 | -1.01542 |
| z | 80.00354 | -79.92992 | 0.07362 |
| μ [Debye] | 6.58067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.90847787 | Eh |
| CPCM Dielectric | -0.01840864 | Eh |
| Nuclear Repulsion | 5182.47923539 | Eh |
| MP2 Energy | -1981.10316567 | Eh |
| Dispersion correction | -0.075669042 | Eh |
Report data
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