GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-14-ts-t1-t2/3e-pcy3-14-ts-t1-t2-orcasp 3e-pcy3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4868 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.985621 |
| Pd1 | C9 | 2.178161 |
| Pd1 | O4 | 2.100831 |
| Pd1 | P28 | 2.279812 |
| O2 | H3 | 0.978204 |
| O4 | B7 | 1.513357 |
| O4 | H6 | 0.977679 |
| O5 | B7 | 1.414392 |
| O5 | H27 | 0.974494 |
| B7 | C9 | 1.932107 |
| B7 | O8 | 1.411000 |
| O8 | H26 | 0.972444 |
| C9 | C11 | 1.439639 |
| C9 | C10 | 1.400670 |
| C10 | C14 | 1.424831 |
| C10 | H21 | 1.102464 |
| C11 | H19 | 1.102614 |
| C11 | C12 | 1.383662 |
| C12 | H20 | 1.101960 |
| C12 | C13 | 1.428834 |
| C13 | C18 | 1.424015 |
| C13 | C14 | 1.444185 |
| C14 | C15 | 1.426820 |
| C15 | H24 | 1.101409 |
| C15 | C16 | 1.387057 |
| C16 | H25 | 1.100604 |
| C16 | C17 | 1.421403 |
| C17 | H22 | 1.100746 |
| C17 | C18 | 1.388550 |
| C18 | H23 | 1.101447 |
| P28 | C46 | 1.853542 |
| P28 | C63 | 1.867682 |
| P28 | C29 | 1.865153 |
| C29 | C43 | 1.538939 |
| C29 | H42 | 1.115101 |
| C29 | C30 | 1.541190 |
| C30 | C31 | 1.534275 |
| C30 | H41 | 1.111083 |
| C30 | H40 | 1.108232 |
| C31 | C34 | 1.533996 |
| C31 | H32 | 1.109814 |
| C31 | H33 | 1.112798 |
| C34 | C37 | 1.534081 |
| C34 | H35 | 1.110160 |
| C34 | H36 | 1.113663 |
| C37 | C43 | 1.536959 |
| C37 | H38 | 1.113370 |
| C37 | H39 | 1.110362 |
| C43 | H44 | 1.111544 |
| C43 | H45 | 1.109692 |
| C46 | C59 | 1.537491 |
| C46 | C47 | 1.540056 |
| C46 | H62 | 1.114750 |
| C47 | H49 | 1.109133 |
| C47 | C50 | 1.534329 |
| C47 | H48 | 1.111439 |
| C50 | H51 | 1.110216 |
| C50 | H58 | 1.112479 |
| C50 | C52 | 1.534634 |
| C52 | C55 | 1.534562 |
| C52 | H53 | 1.113845 |
| C52 | H54 | 1.110230 |
| C55 | C59 | 1.537087 |
| C55 | H56 | 1.110430 |
| C55 | H57 | 1.113040 |
| C59 | H60 | 1.111999 |
| C59 | H61 | 1.109835 |
| C63 | H76 | 1.114271 |
| C63 | C77 | 1.541932 |
| C63 | C64 | 1.542569 |
| C64 | H65 | 1.110273 |
| C64 | C67 | 1.534085 |
| C64 | H66 | 1.114410 |
| C67 | H69 | 1.113561 |
| C67 | H68 | 1.110252 |
| C67 | C70 | 1.532335 |
| C70 | H75 | 1.110099 |
| C70 | C72 | 1.532295 |
| C70 | H71 | 1.113149 |
| C72 | C77 | 1.534311 |
| C72 | H73 | 1.114012 |
| C72 | H74 | 1.110043 |
| C77 | H79 | 1.108988 |
| C77 | H78 | 1.112213 |
Solvation input
| CPCM Dielectric | -0.01596458Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1883.63249417 | Eh |
| Nuclear Repulsion | 4620.41288900 | Eh |
| Electronic Energy | -6504.04538317 | Eh |
| One Electron Energy | -11828.03903894 | Eh |
| Two Electron Energy | 5323.99365577 | Eh |
| Potential Energy | -3681.53327373 | Eh |
| Kinetic Energy | 1797.90077956 | Eh |
| Virial Ratio | 2.04768434 | |
| MP2 Energy | -1886.63272925 | Eh |
| Dispersion correction | -0.067232266 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.13711 | -62.25025 | 1.88686 |
| y | -52.55390 | 51.54931 | -1.00459 |
| z | 8.44817 | -7.53510 | 0.91307 |
| μ [Debye] | 5.90832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.63249417 | Eh |
| CPCM Dielectric | -0.01596458 | Eh |
| Nuclear Repulsion | 4620.412889 | Eh |
| MP2 Energy | -1886.63272925 | Eh |
| Dispersion correction | -0.067232266 | Eh |
Report data
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