GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cne14-et1/3h-ptbu3-6cne14-et1-orcasp 3h_ptbu3_6cne14_et1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5614 |
| 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 | P27 | 2.347778 |
| Pd1 | O2 | 1.977892 |
| Pd1 | C72 | 2.298143 |
| Pd1 | O17 | 2.111523 |
| O2 | H3 | 0.979933 |
| H4 | C8 | 1.107665 |
| H5 | C7 | 1.108324 |
| H6 | C7 | 1.105803 |
| C7 | H11 | 1.109080 |
| C7 | C14 | 1.528484 |
| C8 | H9 | 1.108300 |
| C8 | C13 | 1.538042 |
| C8 | H10 | 1.106829 |
| H12 | C15 | 1.109065 |
| C13 | O23 | 1.434919 |
| C13 | C15 | 1.528550 |
| C13 | C14 | 1.584320 |
| C14 | C22 | 1.538080 |
| C14 | O18 | 1.435526 |
| C15 | H24 | 1.105672 |
| C15 | H16 | 1.108526 |
| O17 | H19 | 0.976860 |
| O17 | B21 | 1.577456 |
| O18 | B21 | 1.449531 |
| H20 | C22 | 1.108294 |
| B21 | C72 | 1.640666 |
| B21 | O23 | 1.441982 |
| C22 | H25 | 1.107751 |
| C22 | H26 | 1.107746 |
| P27 | C44 | 1.939968 |
| P27 | C58 | 1.937800 |
| P27 | C35 | 1.941215 |
| H28 | C30 | 1.108735 |
| H29 | C30 | 1.103485 |
| C30 | C35 | 1.547229 |
| C30 | H31 | 1.111095 |
| H32 | C34 | 1.105943 |
| H33 | C36 | 1.105204 |
| C34 | C35 | 1.541377 |
| C34 | H37 | 1.110460 |
| C34 | H39 | 1.105116 |
| C35 | C36 | 1.539662 |
| C36 | H40 | 1.106049 |
| C36 | H38 | 1.110660 |
| H41 | C43 | 1.110812 |
| H42 | C43 | 1.106390 |
| C43 | C44 | 1.540402 |
| C43 | H48 | 1.104292 |
| C44 | C46 | 1.543035 |
| C44 | C50 | 1.546495 |
| H45 | C46 | 1.107277 |
| C46 | H52 | 1.105265 |
| C46 | H47 | 1.110487 |
| H49 | C50 | 1.102113 |
| C50 | H51 | 1.105860 |
| C50 | H53 | 1.110967 |
| H54 | C56 | 1.101915 |
| H55 | C56 | 1.107682 |
| C56 | C58 | 1.541185 |
| C56 | H57 | 1.110473 |
| C58 | C59 | 1.540457 |
| C58 | C61 | 1.540653 |
| C59 | H66 | 1.111022 |
| C59 | H60 | 1.104463 |
| C59 | H65 | 1.105108 |
| C61 | H63 | 1.110472 |
| C61 | H62 | 1.107995 |
| C61 | H64 | 1.104648 |
| H67 | C69 | 1.100950 |
| H68 | C70 | 1.101704 |
| C69 | C72 | 1.441930 |
| C69 | C70 | 1.380109 |
| C70 | C73 | 1.438057 |
| H71 | C74 | 1.099914 |
| C72 | C75 | 1.415852 |
| C73 | C74 | 1.417398 |
| C73 | C76 | 1.438487 |
| C74 | C77 | 1.400785 |
| C75 | H78 | 1.103368 |
| C75 | C76 | 1.436646 |
| C76 | C79 | 1.420133 |
| C77 | C80 | 1.428414 |
| C77 | C83 | 1.434131 |
| C79 | H81 | 1.100744 |
| C79 | C80 | 1.385829 |
| C80 | H82 | 1.098954 |
| C83 | N84 | 1.174398 |
Solvation input
| CPCM Dielectric | -0.01811596Eh |
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 | -1977.94270862 | Eh |
| Nuclear Repulsion | 5186.60281244 | Eh |
| Electronic Energy | -7164.54552106 | Eh |
| One Electron Energy | -13084.62787909 | Eh |
| Two Electron Energy | 5920.08235803 | Eh |
| Potential Energy | -3869.70960658 | Eh |
| Kinetic Energy | 1891.76689796 | Eh |
| Virial Ratio | 2.04555308 | |
| MP2 Energy | -1981.13274352 | Eh |
| Dispersion correction | -0.074967022 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.89729 | -1.67214 | 2.22515 |
| y | 57.34049 | -54.40145 | 2.93904 |
| z | 20.80005 | -21.33678 | -0.53673 |
| μ [Debye] | 9.46879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1977.94270862 | Eh |
| CPCM Dielectric | -0.01811596 | Eh |
| Nuclear Repulsion | 5186.60281244 | Eh |
| MP2 Energy | -1981.13274352 | Eh |
| Dispersion correction | -0.074967022 | Eh |
Report data
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