GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-orcasp unlig-pdoh2-21-int8c-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2642 |
| 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 | O43 | 2.027443 |
| Pd1 | C2 | 2.199319 |
| Pd1 | C4 | 2.320094 |
| Pd1 | C22 | 2.017220 |
| Pd1 | O39 | 2.225490 |
| C2 | C3 | 1.415558 |
| C2 | H44 | 1.100717 |
| C2 | C4 | 1.446222 |
| C3 | H14 | 1.100966 |
| C3 | C7 | 1.411665 |
| C4 | H12 | 1.099655 |
| C4 | C5 | 1.403585 |
| C5 | H13 | 1.101223 |
| C5 | C6 | 1.415225 |
| C6 | C11 | 1.429813 |
| C6 | C7 | 1.452768 |
| C7 | C8 | 1.430372 |
| C8 | H17 | 1.100831 |
| C8 | C9 | 1.382272 |
| C9 | C10 | 1.426455 |
| C9 | H18 | 1.100165 |
| C10 | C11 | 1.382915 |
| C10 | H15 | 1.100384 |
| C11 | H16 | 1.101265 |
| B19 | O41 | 1.365436 |
| B19 | O20 | 1.367776 |
| B19 | O39 | 1.420501 |
| O20 | H21 | 0.982151 |
| C22 | C23 | 1.397178 |
| C22 | C37 | 1.432072 |
| C23 | C25 | 1.429647 |
| C23 | H24 | 1.103189 |
| C25 | C26 | 1.425945 |
| C25 | C34 | 1.442454 |
| C26 | H27 | 1.101406 |
| C26 | C28 | 1.387198 |
| C28 | C30 | 1.421796 |
| C28 | H29 | 1.100807 |
| C30 | C32 | 1.387382 |
| C30 | H31 | 1.100526 |
| C32 | C34 | 1.425537 |
| C32 | H33 | 1.101526 |
| C34 | C35 | 1.425601 |
| C35 | C37 | 1.389738 |
| C35 | H36 | 1.102364 |
| C37 | H38 | 1.103350 |
| O39 | H40 | 0.980409 |
| O41 | H42 | 0.973305 |
| O43 | H45 | 0.978639 |
Solvation input
| CPCM Dielectric | -0.01697697Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| B | 1.9200 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1223.77404435 | Eh |
| Nuclear Repulsion | 2583.96398095 | Eh |
| Electronic Energy | -3807.73802529 | Eh |
| One Electron Energy | -6862.12432895 | Eh |
| Two Electron Energy | 3054.38630366 | Eh |
| Potential Energy | -2363.77090892 | Eh |
| Kinetic Energy | 1139.99686457 | Eh |
| Virial Ratio | 2.07348896 | |
| MP2 Energy | -1225.98608204 | Eh |
| Dispersion correction | -0.043085688 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.68897 | 34.97528 | -0.71369 |
| y | -142.27790 | 139.72315 | -2.55475 |
| z | 4.98179 | -4.85711 | 0.12468 |
| μ [Debye] | 6.74973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.77404435 | Eh |
| CPCM Dielectric | -0.01697697 | Eh |
| Nuclear Repulsion | 2583.96398095 | Eh |
| MP2 Energy | -1225.98608204 | Eh |
| Dispersion correction | -0.043085688 | Eh |
Report data
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