GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-11-int4 unlig-pdoh2-11-int4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/155 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H19BO4Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O22 | 2.107973 |
| Pd1 | O2 | 1.969122 |
| Pd1 | O25 | 2.092322 |
| Pd1 | C4 | 2.198235 |
| Pd1 | C5 | 2.166558 |
| O2 | H3 | 0.979210 |
| C4 | H21 | 1.099805 |
| C4 | C6 | 1.443363 |
| C4 | C5 | 1.426790 |
| C5 | H16 | 1.100822 |
| C5 | C9 | 1.450174 |
| C6 | H14 | 1.099688 |
| C6 | C7 | 1.375674 |
| C7 | C8 | 1.442715 |
| C7 | H15 | 1.101171 |
| C8 | C13 | 1.420163 |
| C8 | C9 | 1.437846 |
| C9 | C10 | 1.415050 |
| C10 | H19 | 1.099854 |
| C10 | C11 | 1.393046 |
| C11 | H20 | 1.100019 |
| C11 | C12 | 1.413633 |
| C12 | H17 | 1.100283 |
| C12 | C13 | 1.394362 |
| C13 | H18 | 1.101194 |
| O22 | H23 | 0.976076 |
| O22 | B24 | 1.561142 |
| B24 | O27 | 1.410231 |
| B24 | O25 | 1.567554 |
| B24 | C29 | 1.613782 |
| O25 | H26 | 0.977826 |
| O27 | H28 | 0.973792 |
| C29 | C30 | 1.431958 |
| C29 | C44 | 1.394664 |
| C30 | H31 | 1.101368 |
| C30 | C32 | 1.386129 |
| C32 | C34 | 1.426034 |
| C32 | H33 | 1.102106 |
| C34 | C35 | 1.442125 |
| C34 | C42 | 1.425871 |
| C35 | C36 | 1.426290 |
| C35 | C44 | 1.425441 |
| C36 | C38 | 1.387715 |
| C36 | H37 | 1.102148 |
| C38 | H41 | 1.100740 |
| C38 | C39 | 1.422323 |
| C39 | H40 | 1.100733 |
| C39 | C42 | 1.387986 |
| C42 | H43 | 1.101691 |
| C44 | H45 | 1.105534 |
Solvation input
| CPCM Dielectric | -0.01550980Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1223.77711777 | Eh |
| Nuclear Repulsion | 2607.16079439 | Eh |
| Electronic Energy | -3830.93791216 | Eh |
| One Electron Energy | -6908.83390689 | Eh |
| Two Electron Energy | 3077.89599474 | Eh |
| Potential Energy | -2363.65528995 | Eh |
| Kinetic Energy | 1139.87817217 | Eh |
| Virial Ratio | 2.07360343 | |
| MP2 Energy | -1225.9854465 | Eh |
| Dispersion correction | -0.042606373 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -142.07977 | 142.30987 | 0.23010 |
| y | -47.33761 | 45.25489 | -2.08272 |
| z | -38.38722 | 38.52295 | 0.13572 |
| μ [Debye] | 5.33721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.77711777 | Eh |
| CPCM Dielectric | -0.0155098 | Eh |
| Nuclear Repulsion | 2607.16079439 | Eh |
| MP2 Energy | -1225.9854465 | Eh |
| Dispersion correction | -0.042606373 | Eh |
Report data
This HTML file
