GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-80-lpd0boh3 2j-ptbu3-80-lpd0boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1582 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H30BO3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.223643 |
| Pd1 | P9 | 2.222943 |
| Pd1 | B3 | 2.380088 |
| O2 | H8 | 0.977470 |
| O2 | B3 | 1.434208 |
| B3 | O6 | 1.386560 |
| B3 | O4 | 1.384353 |
| O4 | H5 | 0.973050 |
| O6 | H7 | 0.974685 |
| P9 | C36 | 1.945082 |
| P9 | C23 | 1.945313 |
| P9 | C10 | 1.943408 |
| C10 | C19 | 1.537185 |
| C10 | C11 | 1.544835 |
| C10 | C15 | 1.540469 |
| C11 | H14 | 1.110772 |
| C11 | H13 | 1.111478 |
| C11 | H12 | 1.103144 |
| C15 | H16 | 1.108940 |
| C15 | H17 | 1.105687 |
| C15 | H18 | 1.110917 |
| C19 | H22 | 1.106450 |
| C19 | H20 | 1.111689 |
| C19 | H21 | 1.105975 |
| C23 | C28 | 1.541171 |
| C23 | C24 | 1.544392 |
| C23 | C32 | 1.537402 |
| C24 | H25 | 1.111339 |
| C24 | H26 | 1.103188 |
| C24 | H27 | 1.110839 |
| C28 | H31 | 1.111043 |
| C28 | H29 | 1.105702 |
| C28 | H30 | 1.109002 |
| C32 | H35 | 1.111617 |
| C32 | H34 | 1.106513 |
| C32 | H33 | 1.105590 |
| C36 | C45 | 1.544375 |
| C36 | C37 | 1.540461 |
| C36 | C41 | 1.537490 |
| C37 | H40 | 1.110812 |
| C37 | H38 | 1.105731 |
| C37 | H39 | 1.109050 |
| C41 | H42 | 1.111611 |
| C41 | H44 | 1.106582 |
| C41 | H43 | 1.105688 |
| C45 | H47 | 1.111569 |
| C45 | H46 | 1.108337 |
| C45 | H48 | 1.103316 |
Solvation input
| CPCM Dielectric | -0.00788107Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| B | 1.9200 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1192.35930365 | Eh |
| Nuclear Repulsion | 1964.31994367 | Eh |
| Electronic Energy | -3156.67924731 | Eh |
| One Electron Energy | -5595.66408818 | Eh |
| Two Electron Energy | 2438.98484087 | Eh |
| Potential Energy | -2302.35539212 | Eh |
| Kinetic Energy | 1109.99608847 | Eh |
| Virial Ratio | 2.07420136 | |
| MP2 Energy | -1194.11061742 | Eh |
| Dispersion correction | -0.039954749 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 91.44704 | -90.37445 | 1.07259 |
| y | 66.01887 | -65.60845 | 0.41042 |
| z | 55.64701 | -55.35535 | 0.29166 |
| μ [Debye] | 3.01175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1192.35930365 | Eh |
| CPCM Dielectric | -0.00788107 | Eh |
| Nuclear Repulsion | 1964.31994367 | Eh |
| MP2 Energy | -1194.11061742 | Eh |
| Dispersion correction | -0.039954749 | Eh |
Report data
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