GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-20-ts-int7c-int8c/unlig-pdoh2-20-ts-int7c-int8c-orcasp unlig-pdoh2-20-ts-int7c-int8c-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2644 |
| 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 | C22 | 1.986798 |
| Pd1 | C2 | 2.115720 |
| Pd1 | O43 | 2.119208 |
| Pd1 | O39 | 2.240245 |
| C2 | H44 | 1.278788 |
| C2 | C3 | 1.406679 |
| C2 | C4 | 1.438006 |
| C3 | H14 | 1.102035 |
| C3 | C7 | 1.422407 |
| C4 | C5 | 1.381568 |
| C4 | H12 | 1.101556 |
| C5 | H13 | 1.101754 |
| C5 | C6 | 1.430510 |
| C6 | C11 | 1.422928 |
| C6 | C7 | 1.444539 |
| C7 | C8 | 1.426254 |
| C8 | C9 | 1.386623 |
| C8 | H17 | 1.101113 |
| C9 | C10 | 1.420988 |
| C9 | H18 | 1.100319 |
| C10 | C11 | 1.388852 |
| C10 | H15 | 1.100667 |
| C11 | H16 | 1.101134 |
| B19 | O20 | 1.369449 |
| B19 | O41 | 1.366343 |
| B19 | O39 | 1.422171 |
| O20 | H21 | 0.981992 |
| C22 | C37 | 1.434780 |
| C22 | C23 | 1.397283 |
| C23 | C25 | 1.429709 |
| C23 | H24 | 1.102208 |
| C25 | C26 | 1.426591 |
| C25 | C34 | 1.443351 |
| C26 | H27 | 1.101426 |
| C26 | C28 | 1.386949 |
| C28 | C30 | 1.421896 |
| C28 | H29 | 1.100785 |
| C30 | C32 | 1.387009 |
| C30 | H31 | 1.100488 |
| C32 | C34 | 1.425732 |
| C32 | H33 | 1.101491 |
| C34 | C35 | 1.425008 |
| C35 | C37 | 1.389918 |
| C35 | H36 | 1.102198 |
| C37 | H38 | 1.103880 |
| O39 | H40 | 0.980841 |
| O41 | H42 | 0.973579 |
| O43 | H45 | 0.979487 |
Solvation input
| CPCM Dielectric | -0.01653941Eh |
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 | -1223.75317164 | Eh |
| Nuclear Repulsion | 2468.76670996 | Eh |
| Electronic Energy | -3692.51988160 | Eh |
| One Electron Energy | -6631.92034330 | Eh |
| Two Electron Energy | 2939.40046170 | Eh |
| Potential Energy | -2363.74243600 | Eh |
| Kinetic Energy | 1139.98926436 | Eh |
| Virial Ratio | 2.07347780 | |
| MP2 Energy | -1225.96284085 | Eh |
| Dispersion correction | -0.039591042 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.79589 | 12.23113 | -0.56476 |
| y | -143.30734 | 141.09219 | -2.21515 |
| z | 3.61202 | -3.40853 | 0.20350 |
| μ [Debye] | 5.83356 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.75317164 | Eh |
| CPCM Dielectric | -0.01653941 | Eh |
| Nuclear Repulsion | 2468.76670996 | Eh |
| MP2 Energy | -1225.96284085 | Eh |
| Dispersion correction | -0.039591042 | Eh |
Report data
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