GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee14-et1/3h-ptbu3-6omee14-et1-orcasp 3h_ptbu3_6omee14_et1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5540 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H50BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O17 | 2.112321 |
| Pd1 | P27 | 2.347569 |
| Pd1 | O2 | 1.978755 |
| Pd1 | C72 | 2.282770 |
| O2 | H3 | 0.980124 |
| H4 | C8 | 1.107724 |
| H5 | C7 | 1.108437 |
| H6 | C7 | 1.105854 |
| C7 | H11 | 1.109204 |
| C7 | C14 | 1.528750 |
| C8 | H9 | 1.108457 |
| C8 | C13 | 1.538438 |
| C8 | H10 | 1.106792 |
| H12 | C15 | 1.109187 |
| C13 | C15 | 1.528903 |
| C13 | O23 | 1.433172 |
| C13 | C14 | 1.584613 |
| C14 | C22 | 1.538491 |
| C14 | O18 | 1.433663 |
| C15 | H16 | 1.108608 |
| C15 | H24 | 1.105693 |
| O17 | B21 | 1.577934 |
| O17 | H19 | 0.976747 |
| O18 | B21 | 1.451795 |
| H20 | C22 | 1.108465 |
| B21 | O23 | 1.443974 |
| B21 | C72 | 1.639734 |
| C22 | H26 | 1.107690 |
| C22 | H25 | 1.107814 |
| P27 | C44 | 1.939163 |
| P27 | C58 | 1.938489 |
| P27 | C35 | 1.942347 |
| H28 | C30 | 1.108794 |
| H29 | C30 | 1.103357 |
| C30 | C35 | 1.547479 |
| C30 | H31 | 1.111299 |
| H32 | C34 | 1.106046 |
| H33 | C36 | 1.105339 |
| C34 | H39 | 1.105324 |
| C34 | C35 | 1.541229 |
| C34 | H37 | 1.110560 |
| C35 | C36 | 1.539508 |
| C36 | H40 | 1.106131 |
| C36 | H38 | 1.110839 |
| H41 | C43 | 1.111010 |
| H42 | C43 | 1.106515 |
| C43 | H48 | 1.104446 |
| C43 | C44 | 1.540094 |
| C44 | C46 | 1.543086 |
| C44 | C50 | 1.546609 |
| H45 | C46 | 1.107722 |
| C46 | H52 | 1.105420 |
| C46 | H47 | 1.110683 |
| H49 | C50 | 1.102359 |
| C50 | H53 | 1.111209 |
| C50 | H51 | 1.106746 |
| H54 | C56 | 1.102039 |
| H55 | C56 | 1.107617 |
| C56 | C58 | 1.541549 |
| C56 | H57 | 1.110674 |
| C58 | C59 | 1.540320 |
| C58 | C61 | 1.540618 |
| C59 | H66 | 1.111226 |
| C59 | H60 | 1.104575 |
| C59 | H65 | 1.105168 |
| C61 | H63 | 1.110637 |
| C61 | H62 | 1.108014 |
| C61 | H64 | 1.104818 |
| H67 | C69 | 1.100985 |
| H68 | C70 | 1.101813 |
| C69 | C70 | 1.379281 |
| C69 | C72 | 1.443602 |
| C70 | C73 | 1.440129 |
| H71 | C74 | 1.099846 |
| C72 | C75 | 1.416577 |
| C73 | C76 | 1.440888 |
| C73 | C74 | 1.413665 |
| C74 | C77 | 1.399491 |
| C75 | C76 | 1.435182 |
| C75 | H78 | 1.103709 |
| C76 | C79 | 1.416708 |
| C77 | O83 | 1.360426 |
| C77 | C80 | 1.424001 |
| C79 | H81 | 1.101203 |
| C79 | C80 | 1.390450 |
| C80 | H82 | 1.097923 |
| O83 | C84 | 1.415027 |
| C84 | H85 | 1.113221 |
| C84 | H86 | 1.105796 |
| C84 | H87 | 1.113148 |
Solvation input
| CPCM Dielectric | -0.01564306Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2000.16634904 | Eh |
| Nuclear Repulsion | 5289.11663459 | Eh |
| Electronic Energy | -7289.28298363 | Eh |
| One Electron Energy | -13324.08800610 | Eh |
| Two Electron Energy | 6034.80502247 | Eh |
| Potential Energy | -3914.13576400 | Eh |
| Kinetic Energy | 1913.96941496 | Eh |
| Virial Ratio | 2.04503569 | |
| MP2 Energy | -2003.39433387 | Eh |
| Dispersion correction | -0.075461742 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.45266 | 5.32602 | 1.87336 |
| y | 34.12740 | -34.21254 | -0.08514 |
| z | 12.27130 | -13.57816 | -1.30686 |
| μ [Debye] | 5.80988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.16634904 | Eh |
| CPCM Dielectric | -0.01564306 | Eh |
| Nuclear Repulsion | 5289.11663459 | Eh |
| MP2 Energy | -2003.39433387 | Eh |
| Dispersion correction | -0.075461742 | Eh |
Report data
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