GENERAL INFO
| Title: | /9g-pet3/9g-pet3-40-ts-t2-p1 9g-pet3-40-ts-t2-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/314 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.028277 |
| Pd1 | O2 | 2.005460 |
| Pd1 | P28 | 2.374947 |
| O2 | H3 | 0.978181 |
| O4 | B7 | 1.389960 |
| O4 | H6 | 0.975339 |
| O5 | H26 | 0.994526 |
| O5 | B7 | 1.366496 |
| B7 | O8 | 1.370421 |
| O8 | H27 | 0.973763 |
| C9 | C10 | 1.396191 |
| C9 | C11 | 1.431127 |
| C10 | C14 | 1.428561 |
| C10 | H21 | 1.103355 |
| C11 | C12 | 1.387973 |
| C11 | H19 | 1.100253 |
| C12 | H20 | 1.102434 |
| C12 | C13 | 1.425889 |
| C13 | C18 | 1.425442 |
| C13 | C14 | 1.442938 |
| C14 | C15 | 1.426874 |
| C15 | H24 | 1.101792 |
| C15 | C16 | 1.387408 |
| C16 | H25 | 1.100923 |
| C16 | C17 | 1.421797 |
| C17 | H22 | 1.100709 |
| C17 | C18 | 1.387678 |
| C18 | H23 | 1.101776 |
| P28 | C29 | 1.859648 |
| P28 | C39 | 1.850098 |
| P28 | C34 | 1.858929 |
| C29 | H66 | 1.111602 |
| C29 | H67 | 1.110564 |
| C29 | C30 | 1.530796 |
| C30 | H32 | 1.108885 |
| C30 | H33 | 1.108606 |
| C30 | H31 | 1.108496 |
| C34 | H71 | 1.111326 |
| C34 | C35 | 1.528195 |
| C34 | H70 | 1.110653 |
| C35 | H38 | 1.108495 |
| C35 | H37 | 1.108741 |
| C35 | H36 | 1.108699 |
| C39 | H68 | 1.110072 |
| C39 | C40 | 1.527447 |
| C39 | H69 | 1.110470 |
| C40 | H43 | 1.108796 |
| C40 | H41 | 1.109357 |
| C40 | H42 | 1.109841 |
| P44 | C55 | 1.868167 |
| P44 | C45 | 1.870725 |
| P44 | C50 | 1.883921 |
| C45 | C46 | 1.529626 |
| C45 | H64 | 1.109571 |
| C45 | H65 | 1.112292 |
| C46 | H48 | 1.109056 |
| C46 | H49 | 1.108982 |
| C46 | H47 | 1.109090 |
| C50 | H61 | 1.111540 |
| C50 | C51 | 1.530109 |
| C50 | H60 | 1.112545 |
| C51 | H53 | 1.110264 |
| C51 | H52 | 1.109640 |
| C51 | H54 | 1.108460 |
| C55 | H62 | 1.109028 |
| C55 | C56 | 1.529433 |
| C55 | H63 | 1.112142 |
| C56 | H59 | 1.109399 |
| C56 | H57 | 1.110320 |
| C56 | H58 | 1.110687 |
Solvation input
| CPCM Dielectric | -0.01484133Eh |
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 | -1994.96567313 | Eh |
| Nuclear Repulsion | 4026.90255520 | Eh |
| Electronic Energy | -6021.86822834 | Eh |
| One Electron Energy | -10808.21015488 | Eh |
| Two Electron Energy | 4786.34192655 | Eh |
| Potential Energy | -3904.89113043 | Eh |
| Kinetic Energy | 1909.92545729 | Eh |
| Virial Ratio | 2.04452541 | |
| MP2 Energy | -1997.61758018 | Eh |
| Dispersion correction | -0.062486980 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.21322 | -18.09306 | -1.87984 |
| y | 56.30320 | -55.31668 | 0.98651 |
| z | -22.49961 | 20.79175 | -1.70786 |
| μ [Debye] | 6.92555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1994.96567313 | Eh |
| CPCM Dielectric | -0.01484133 | Eh |
| Nuclear Repulsion | 4026.9025552 | Eh |
| MP2 Energy | -1997.61758018 | Eh |
| Dispersion correction | -0.062486980 | Eh |
Report data
This HTML file
