GENERAL INFO
| Title: | /unlig-pdoh2/unlig-pdoh2-10-ts-int3-int4 unlig-pdoh2-10-ts-int3-int4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/157 |
| 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 | 2.107475 |
| Pd1 | H21 | 1.911361 |
| Pd1 | O2 | 2.049542 |
| Pd1 | C4 | 2.105765 |
| Pd1 | O25 | 2.053911 |
| O2 | H3 | 0.980903 |
| C4 | H21 | 1.303513 |
| C4 | C6 | 1.435455 |
| C4 | C5 | 1.404114 |
| C5 | C9 | 1.421158 |
| C5 | H16 | 1.102235 |
| C6 | H14 | 1.100687 |
| C6 | C7 | 1.383210 |
| C7 | C8 | 1.429254 |
| C7 | H15 | 1.101364 |
| C8 | C9 | 1.445416 |
| C8 | C13 | 1.423821 |
| C9 | C10 | 1.427296 |
| C10 | H19 | 1.101130 |
| C10 | C11 | 1.386026 |
| C11 | H20 | 1.100237 |
| C11 | C12 | 1.421829 |
| C12 | C13 | 1.388285 |
| C12 | H17 | 1.100595 |
| C13 | H18 | 1.101008 |
| O22 | B24 | 1.556511 |
| O22 | H23 | 0.976490 |
| B24 | C29 | 1.613124 |
| B24 | O27 | 1.409111 |
| B24 | O25 | 1.581525 |
| O25 | H26 | 0.976903 |
| O27 | H28 | 0.973183 |
| C29 | C44 | 1.396864 |
| C29 | C30 | 1.430941 |
| C30 | C32 | 1.386032 |
| C30 | H31 | 1.100781 |
| C32 | H33 | 1.102100 |
| C32 | C34 | 1.426653 |
| C34 | C35 | 1.442824 |
| C34 | C42 | 1.425780 |
| C35 | C36 | 1.426369 |
| C35 | C44 | 1.425394 |
| C36 | H37 | 1.102265 |
| C36 | C38 | 1.387215 |
| C38 | H41 | 1.100805 |
| C38 | C39 | 1.421939 |
| C39 | H40 | 1.100768 |
| C39 | C42 | 1.387556 |
| C42 | H43 | 1.101604 |
| C44 | H45 | 1.107519 |
Solvation input
| CPCM Dielectric | -0.01612347Eh |
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 | -1223.74107641 | Eh |
| Nuclear Repulsion | 2391.54812124 | Eh |
| Electronic Energy | -3615.28919765 | Eh |
| One Electron Energy | -6477.62147779 | Eh |
| Two Electron Energy | 2862.33228013 | Eh |
| Potential Energy | -2363.60315485 | Eh |
| Kinetic Energy | 1139.86207845 | Eh |
| Virial Ratio | 2.07358697 | |
| MP2 Energy | -1225.94252026 | Eh |
| Dispersion correction | -0.037350747 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 116.41372 | -114.64470 | 1.76902 |
| y | -73.42212 | 75.01357 | 1.59145 |
| z | -48.51349 | 48.93709 | 0.42360 |
| μ [Debye] | 6.14337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1223.74107641 | Eh |
| CPCM Dielectric | -0.01612347 | Eh |
| Nuclear Repulsion | 2391.54812124 | Eh |
| MP2 Energy | -1225.94252026 | Eh |
| Dispersion correction | -0.037350747 | Eh |
Report data
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