GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-15-t2/9f-pcpr3-15-t2-orcasp 9f-pcpr3-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2902 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.983073 |
| Pd1 | C9 | 2.024674 |
| Pd1 | O4 | 2.191925 |
| Pd1 | P28 | 2.376719 |
| O2 | H3 | 0.978068 |
| O4 | B7 | 1.410964 |
| O4 | H6 | 0.979640 |
| O5 | H26 | 0.988688 |
| O5 | B7 | 1.352189 |
| B7 | O8 | 1.372441 |
| O8 | H27 | 0.973654 |
| C9 | C10 | 1.397796 |
| C9 | C11 | 1.434100 |
| C10 | C14 | 1.429908 |
| C10 | H21 | 1.103302 |
| C11 | C12 | 1.387166 |
| C11 | H19 | 1.101615 |
| C12 | H20 | 1.102325 |
| C12 | C13 | 1.426676 |
| C13 | C18 | 1.425290 |
| C13 | C14 | 1.442579 |
| C14 | C15 | 1.425949 |
| C15 | C16 | 1.387448 |
| C15 | H24 | 1.101536 |
| C16 | H25 | 1.100813 |
| C16 | C17 | 1.421373 |
| C17 | H22 | 1.100691 |
| C17 | C18 | 1.387621 |
| C18 | H23 | 1.101597 |
| P28 | C29 | 1.845061 |
| P28 | C45 | 1.822418 |
| P28 | C37 | 1.821622 |
| C29 | C34 | 1.513078 |
| C29 | H30 | 1.105277 |
| C29 | C31 | 1.526159 |
| C31 | C34 | 1.505216 |
| C31 | H33 | 1.101707 |
| C31 | H32 | 1.101750 |
| C34 | H35 | 1.101095 |
| C34 | H36 | 1.100810 |
| C37 | C38 | 1.520072 |
| C37 | H44 | 1.104287 |
| C37 | C41 | 1.518400 |
| C38 | H39 | 1.103347 |
| C38 | C41 | 1.502464 |
| C38 | H40 | 1.101223 |
| C41 | H43 | 1.101034 |
| C41 | H42 | 1.105991 |
| C45 | C50 | 1.521232 |
| C45 | H49 | 1.103985 |
| C45 | C46 | 1.521666 |
| C46 | H47 | 1.103277 |
| C46 | H48 | 1.101239 |
| C46 | C50 | 1.500891 |
| C50 | H51 | 1.106037 |
| C50 | H52 | 1.100886 |
Solvation input
| CPCM Dielectric | -0.01484030Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1530.95893233 | Eh |
| Nuclear Repulsion | 2812.96406627 | Eh |
| Electronic Energy | -4343.92299860 | Eh |
| One Electron Energy | -7746.72327234 | Eh |
| Two Electron Energy | 3402.80027374 | Eh |
| Potential Energy | -2977.78307276 | Eh |
| Kinetic Energy | 1446.82414043 | Eh |
| Virial Ratio | 2.05815136 | |
| MP2 Energy | -1533.2228616 | Eh |
| Dispersion correction | -0.044522526 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.74497 | -14.16880 | -2.42383 |
| y | 15.59801 | -14.14841 | 1.44961 |
| z | -17.91390 | 18.36100 | 0.44710 |
| μ [Debye] | 7.26805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1530.95893233 | Eh |
| CPCM Dielectric | -0.0148403 | Eh |
| Nuclear Repulsion | 2812.96406627 | Eh |
| MP2 Energy | -1533.2228616 | Eh |
| Dispersion correction | -0.044522526 | Eh |
Report data
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