GENERAL INFO
| Title: | /9g-pet3/9g-pet3-04-ts-c1-c2/9g-pet3-04-ts-c1-c2-orcasp 9g-pet3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2864 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.132835 |
| Pd1 | O2 | 2.011510 |
| Pd1 | P28 | 2.222739 |
| Pd1 | C9 | 2.172145 |
| O2 | H3 | 0.978897 |
| O4 | B7 | 1.509995 |
| O4 | H6 | 0.978936 |
| O5 | H26 | 0.971611 |
| O5 | B7 | 1.419913 |
| B7 | O8 | 1.426675 |
| B7 | C9 | 1.864020 |
| O8 | H27 | 0.973217 |
| C9 | C11 | 1.437829 |
| C9 | C10 | 1.406610 |
| C10 | H21 | 1.104309 |
| C10 | C14 | 1.424740 |
| C11 | H19 | 1.101292 |
| C11 | C12 | 1.382937 |
| C12 | H20 | 1.102224 |
| C12 | C13 | 1.430480 |
| C13 | C14 | 1.444528 |
| C13 | C18 | 1.423711 |
| C14 | C15 | 1.426636 |
| C15 | C16 | 1.387181 |
| C15 | H24 | 1.101528 |
| C16 | C17 | 1.421442 |
| C16 | H25 | 1.100520 |
| C17 | C18 | 1.388875 |
| C17 | H22 | 1.100689 |
| C18 | H23 | 1.101396 |
| P28 | C34 | 1.849237 |
| P28 | C29 | 1.850280 |
| P28 | C39 | 1.848638 |
| C29 | H44 | 1.109612 |
| C29 | H45 | 1.111026 |
| C29 | C30 | 1.530307 |
| C30 | H32 | 1.108621 |
| C30 | H31 | 1.108686 |
| C30 | H33 | 1.109424 |
| C34 | H46 | 1.109933 |
| C34 | H47 | 1.111025 |
| C34 | C35 | 1.527121 |
| C35 | H37 | 1.109800 |
| C35 | H36 | 1.108367 |
| C35 | H38 | 1.108960 |
| C39 | H49 | 1.111556 |
| C39 | H48 | 1.109064 |
| C39 | C40 | 1.528254 |
| C40 | H41 | 1.108211 |
| C40 | H43 | 1.108679 |
| C40 | H42 | 1.108918 |
Solvation input
| CPCM Dielectric | -0.01499557Eh |
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 | -1417.03772133 | Eh |
| Nuclear Repulsion | 2534.54174031 | Eh |
| Electronic Energy | -3951.57946164 | Eh |
| One Electron Energy | -7038.15036886 | Eh |
| Two Electron Energy | 3086.57090722 | Eh |
| Potential Energy | -2750.46703368 | Eh |
| Kinetic Energy | 1333.42931235 | Eh |
| Virial Ratio | 2.06270179 | |
| MP2 Energy | -1419.115467 | Eh |
| Dispersion correction | -0.043751744 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -84.96369 | 83.40559 | -1.55810 |
| y | 60.02531 | -57.08618 | 2.93913 |
| z | -41.82328 | 41.56190 | -0.26138 |
| μ [Debye] | 8.48158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1417.03772133 | Eh |
| CPCM Dielectric | -0.01499557 | Eh |
| Nuclear Repulsion | 2534.54174031 | Eh |
| MP2 Energy | -1419.115467 | Eh |
| Dispersion correction | -0.043751744 | Eh |
Report data
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