GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-58-c2alt 2j-ptbu3-58-c2alt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1600 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.103199 |
| Pd1 | C9 | 1.965953 |
| Pd1 | P28 | 2.308321 |
| O2 | H3 | 0.975722 |
| O2 | H6 | 1.033427 |
| O4 | B7 | 1.364405 |
| O5 | H26 | 0.973800 |
| O5 | B7 | 1.395049 |
| B7 | O8 | 1.388430 |
| O8 | H27 | 0.973720 |
| C9 | C11 | 1.428437 |
| C9 | C10 | 1.389971 |
| C10 | H21 | 1.100666 |
| C10 | C14 | 1.428584 |
| C11 | C12 | 1.387714 |
| C11 | H19 | 1.100475 |
| C12 | H20 | 1.102082 |
| C12 | C13 | 1.426245 |
| C13 | C14 | 1.442741 |
| C13 | C18 | 1.425110 |
| C14 | C15 | 1.426317 |
| C15 | H24 | 1.101605 |
| C15 | C16 | 1.387453 |
| C16 | H25 | 1.100881 |
| C16 | C17 | 1.421358 |
| C17 | C18 | 1.387728 |
| C17 | H22 | 1.100622 |
| C18 | H23 | 1.101678 |
| P28 | C42 | 1.948581 |
| P28 | C55 | 1.948252 |
| P28 | C29 | 1.947047 |
| C29 | C38 | 1.540996 |
| C29 | C34 | 1.539284 |
| C29 | C30 | 1.542360 |
| C30 | H31 | 1.102762 |
| C30 | H32 | 1.110871 |
| C30 | H33 | 1.108739 |
| C34 | H36 | 1.111296 |
| C34 | H35 | 1.103854 |
| C34 | H37 | 1.105710 |
| C38 | H39 | 1.104819 |
| C38 | H40 | 1.110711 |
| C38 | H41 | 1.108514 |
| C42 | C43 | 1.542542 |
| C42 | C47 | 1.542193 |
| C42 | C51 | 1.541218 |
| C43 | H44 | 1.102215 |
| C43 | H45 | 1.110746 |
| C43 | H46 | 1.102396 |
| C47 | H48 | 1.110435 |
| C47 | H50 | 1.105339 |
| C47 | H49 | 1.104748 |
| C51 | H53 | 1.104040 |
| C51 | H54 | 1.110842 |
| C51 | H52 | 1.105823 |
| C55 | C60 | 1.546340 |
| C55 | C56 | 1.541886 |
| C55 | C64 | 1.538732 |
| C56 | H59 | 1.106366 |
| C56 | H57 | 1.110631 |
| C56 | H58 | 1.106255 |
| C60 | H63 | 1.111139 |
| C60 | H61 | 1.109827 |
| C60 | H62 | 1.103741 |
| C64 | H66 | 1.105216 |
| C64 | H67 | 1.110974 |
| C64 | H65 | 1.105734 |
Solvation input
| CPCM Dielectric | -0.01536081Eh |
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 | -1652.10315625 | Eh |
| Nuclear Repulsion | 3660.75476431 | Eh |
| Electronic Energy | -5312.85792056 | Eh |
| One Electron Energy | -9601.99803403 | Eh |
| Two Electron Energy | 4289.14011347 | Eh |
| Potential Energy | -3219.56951358 | Eh |
| Kinetic Energy | 1567.46635733 | Eh |
| Virial Ratio | 2.05399593 | |
| MP2 Energy | -1654.67979607 | Eh |
| Dispersion correction | -0.061056432 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.48862 | -12.56509 | -2.07648 |
| y | -102.52475 | 100.25963 | -2.26513 |
| z | 18.12293 | -18.88035 | -0.75741 |
| μ [Debye] | 8.04439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.10315625 | Eh |
| CPCM Dielectric | -0.01536081 | Eh |
| Nuclear Repulsion | 3660.75476431 | Eh |
| MP2 Energy | -1654.67979607 | Eh |
| Dispersion correction | -0.061056432 | Eh |
Report data
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