GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-03-c1/3c-pipr3-03-c1-orcasp 3c-pipr3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5026 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.266864 |
| Pd1 | O2 | 2.006055 |
| Pd1 | C10 | 2.340991 |
| Pd1 | O4 | 2.142032 |
| Pd1 | C9 | 2.268738 |
| O2 | H3 | 0.977782 |
| O4 | B7 | 1.583995 |
| O4 | H6 | 0.977260 |
| O5 | H26 | 0.971394 |
| O5 | B7 | 1.436312 |
| B7 | C9 | 1.650678 |
| B7 | O8 | 1.449681 |
| O8 | H27 | 0.973153 |
| C9 | C11 | 1.443331 |
| C9 | C10 | 1.422317 |
| C10 | H21 | 1.104074 |
| C10 | C14 | 1.445181 |
| C11 | H19 | 1.100734 |
| C11 | C12 | 1.377085 |
| C12 | H20 | 1.102431 |
| C12 | C13 | 1.440068 |
| C13 | C14 | 1.436663 |
| C13 | C18 | 1.420861 |
| C14 | C15 | 1.418932 |
| C15 | C16 | 1.392404 |
| C15 | H24 | 1.101542 |
| C16 | C17 | 1.415846 |
| C16 | H25 | 1.100471 |
| C17 | H22 | 1.100621 |
| C17 | C18 | 1.392657 |
| C18 | H23 | 1.101528 |
| P28 | C39 | 1.867529 |
| P28 | C29 | 1.877284 |
| P28 | C49 | 1.870314 |
| C29 | C31 | 1.532948 |
| C29 | C35 | 1.535261 |
| C29 | H30 | 1.111935 |
| C31 | H33 | 1.107824 |
| C31 | H34 | 1.107191 |
| C31 | H32 | 1.109374 |
| C35 | H36 | 1.109908 |
| C35 | H38 | 1.110610 |
| C35 | H37 | 1.108368 |
| C39 | H44 | 1.109833 |
| C39 | C40 | 1.534763 |
| C39 | C45 | 1.532274 |
| C40 | H42 | 1.109684 |
| C40 | H43 | 1.106652 |
| C40 | H41 | 1.107292 |
| C45 | H48 | 1.108300 |
| C45 | H46 | 1.108799 |
| C45 | H47 | 1.110188 |
| C49 | H54 | 1.109998 |
| C49 | C50 | 1.534437 |
| C49 | C55 | 1.533051 |
| C50 | H51 | 1.110240 |
| C50 | H53 | 1.107907 |
| C50 | H52 | 1.106804 |
| C55 | H57 | 1.105895 |
| C55 | H56 | 1.108398 |
| C55 | H58 | 1.108617 |
Solvation input
| CPCM Dielectric | -0.01387701Eh |
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 | -1534.56369680 | Eh |
| Nuclear Repulsion | 3159.69971447 | Eh |
| Electronic Energy | -4694.26341127 | Eh |
| One Electron Energy | -8443.75376747 | Eh |
| Two Electron Energy | 3749.49035620 | Eh |
| Potential Energy | -2984.99701790 | Eh |
| Kinetic Energy | 1450.43332111 | Eh |
| Virial Ratio | 2.05800361 | |
| MP2 Energy | -1536.89288442 | Eh |
| Dispersion correction | -0.053498771 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.54580 | 26.02485 | -0.52095 |
| y | 80.82418 | -77.94545 | 2.87873 |
| z | -66.15814 | 65.18332 | -0.97482 |
| μ [Debye] | 7.83796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.5636968 | Eh |
| CPCM Dielectric | -0.01387701 | Eh |
| Nuclear Repulsion | 3159.69971447 | Eh |
| MP2 Energy | -1536.89288442 | Eh |
| Dispersion correction | -0.053498771 | Eh |
Report data
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