GENERAL INFO
| Title: | /9g-pet3/9g-pet3-07-ts-c2-c3 9g-pet3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/346 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.185644 |
| Pd1 | P31 | 2.206886 |
| Pd1 | C17 | 1.976012 |
| O2 | H3 | 0.974270 |
| O2 | B4 | 1.495109 |
| B4 | O7 | 1.545923 |
| B4 | O5 | 1.429556 |
| B4 | O6 | 1.479412 |
| O5 | H29 | 0.971496 |
| O6 | H30 | 0.973446 |
| O7 | H8 | 0.976197 |
| O9 | H10 | 1.006847 |
| O9 | H11 | 0.976991 |
| H12 | C14 | 1.101314 |
| H13 | C15 | 1.102118 |
| C14 | C15 | 1.388595 |
| C14 | C17 | 1.430269 |
| C15 | C18 | 1.425270 |
| H16 | C19 | 1.101654 |
| C17 | C20 | 1.393785 |
| C18 | C21 | 1.443443 |
| C18 | C19 | 1.425551 |
| C19 | C22 | 1.387331 |
| C20 | C21 | 1.427713 |
| C20 | H24 | 1.101275 |
| C21 | C25 | 1.427165 |
| C22 | H23 | 1.100617 |
| C22 | C26 | 1.421931 |
| C25 | C26 | 1.387022 |
| C25 | H27 | 1.101508 |
| C26 | H28 | 1.100853 |
| P31 | C42 | 1.850915 |
| P31 | C32 | 1.855617 |
| P31 | C37 | 1.851041 |
| C32 | C33 | 1.528288 |
| C32 | H51 | 1.110420 |
| C32 | H52 | 1.109346 |
| C33 | H36 | 1.108995 |
| C33 | H34 | 1.109052 |
| C33 | H35 | 1.108591 |
| C37 | H49 | 1.111055 |
| C37 | C38 | 1.528706 |
| C37 | H50 | 1.109884 |
| C38 | H41 | 1.109151 |
| C38 | H40 | 1.108253 |
| C38 | H39 | 1.109000 |
| C42 | H48 | 1.110061 |
| C42 | H47 | 1.110883 |
| C42 | C43 | 1.528682 |
| C43 | H44 | 1.109615 |
| C43 | H45 | 1.108316 |
| C43 | H46 | 1.108940 |
Solvation input
| CPCM Dielectric | -0.01448689Eh |
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 | -1493.35985611 | Eh |
| Nuclear Repulsion | 2671.77103304 | Eh |
| Electronic Energy | -4165.13088915 | Eh |
| One Electron Energy | -7417.99173176 | Eh |
| Two Electron Energy | 3252.86084261 | Eh |
| Potential Energy | -2902.95949745 | Eh |
| Kinetic Energy | 1409.59964133 | Eh |
| Virial Ratio | 2.05942128 | |
| MP2 Energy | -1495.55605717 | Eh |
| Dispersion correction | -0.044174278 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.54628 | -64.28905 | 0.25723 |
| y | 37.27467 | -34.52045 | 2.75422 |
| z | 1.60939 | -1.55684 | 0.05256 |
| μ [Debye] | 7.03240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1493.35985611 | Eh |
| CPCM Dielectric | -0.01448689 | Eh |
| Nuclear Repulsion | 2671.77103304 | Eh |
| MP2 Energy | -1495.55605717 | Eh |
| Dispersion correction | -0.044174278 | Eh |
Report data
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