GENERAL INFO
| Title: | /9g-pet3/9g-pet3-12-ts-rxt-t1 9g-pet3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/336 |
| 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 | P28 | 2.196149 |
| Pd1 | O4 | 2.108318 |
| Pd1 | O2 | 1.994669 |
| O2 | H3 | 0.981576 |
| O4 | H6 | 0.979268 |
| O4 | B7 | 1.590851 |
| O5 | H26 | 0.973457 |
| O5 | B7 | 1.424087 |
| B7 | O8 | 1.487260 |
| B7 | C9 | 1.632769 |
| O8 | H27 | 0.973806 |
| C9 | C11 | 1.433990 |
| C9 | C10 | 1.400793 |
| C10 | C14 | 1.430040 |
| C10 | H21 | 1.103399 |
| C11 | C12 | 1.384758 |
| C11 | H19 | 1.101057 |
| C12 | C13 | 1.429627 |
| C12 | H20 | 1.102317 |
| C13 | C18 | 1.424026 |
| C13 | C14 | 1.441872 |
| C14 | C15 | 1.425399 |
| C15 | H24 | 1.101708 |
| C15 | C16 | 1.389701 |
| C16 | H25 | 1.100708 |
| C16 | C17 | 1.419964 |
| C17 | C18 | 1.389328 |
| C17 | H22 | 1.100700 |
| C18 | H23 | 1.101693 |
| P28 | C34 | 1.844488 |
| P28 | C39 | 1.841603 |
| P28 | C29 | 1.849242 |
| C29 | H45 | 1.109633 |
| C29 | H44 | 1.110131 |
| C29 | C30 | 1.529456 |
| C30 | H32 | 1.108470 |
| C30 | H31 | 1.108898 |
| C30 | H33 | 1.108796 |
| C34 | H49 | 1.111442 |
| C34 | H48 | 1.109161 |
| C34 | C35 | 1.528437 |
| C35 | H37 | 1.109107 |
| C35 | H38 | 1.108233 |
| C35 | H36 | 1.108528 |
| C39 | H47 | 1.111407 |
| C39 | H46 | 1.109515 |
| C39 | C40 | 1.528417 |
| C40 | H41 | 1.108246 |
| C40 | H42 | 1.109456 |
| C40 | H43 | 1.109101 |
Solvation input
| CPCM Dielectric | -0.01588589Eh |
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 | -1417.04295249 | Eh |
| Nuclear Repulsion | 2519.40914520 | Eh |
| Electronic Energy | -3936.45209769 | Eh |
| One Electron Energy | -7008.30120190 | Eh |
| Two Electron Energy | 3071.84910421 | Eh |
| Potential Energy | -2750.51202734 | Eh |
| Kinetic Energy | 1333.46907486 | Eh |
| Virial Ratio | 2.06267403 | |
| MP2 Energy | -1419.11578754 | Eh |
| Dispersion correction | -0.043277550 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.71807 | -42.27664 | -1.55857 |
| y | 38.00161 | -35.59706 | 2.40455 |
| z | -48.27039 | 47.36769 | -0.90270 |
| μ [Debye] | 7.63633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1417.04295249 | Eh |
| CPCM Dielectric | -0.01588589 | Eh |
| Nuclear Repulsion | 2519.4091452 | Eh |
| MP2 Energy | -1419.11578754 | Eh |
| Dispersion correction | -0.043277550 | Eh |
Report data
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