GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-12-ts-rxt-t1/9d-mejohnphos-12-ts-rxt-t1-orcasp 9d-mejohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3028 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.192782 |
| Pd1 | O2 | 1.987784 |
| Pd1 | O4 | 2.085395 |
| O2 | H3 | 0.979529 |
| O4 | H6 | 0.979431 |
| O4 | B7 | 1.593803 |
| O5 | H26 | 0.973751 |
| O5 | B7 | 1.426670 |
| B7 | C9 | 1.628597 |
| B7 | O8 | 1.480479 |
| O8 | H27 | 0.973272 |
| C9 | C10 | 1.396418 |
| C9 | C11 | 1.428934 |
| C10 | H21 | 1.111323 |
| C10 | C14 | 1.426639 |
| C11 | H19 | 1.101672 |
| C11 | C12 | 1.388391 |
| C12 | C13 | 1.429339 |
| C12 | H20 | 1.102522 |
| C13 | C18 | 1.425728 |
| C13 | C14 | 1.442867 |
| C14 | C15 | 1.425490 |
| C15 | C16 | 1.388160 |
| C15 | H24 | 1.102018 |
| C16 | H25 | 1.100868 |
| C16 | C17 | 1.421865 |
| C17 | H22 | 1.100764 |
| C17 | C18 | 1.388323 |
| C18 | H23 | 1.101715 |
| P28 | C54 | 1.830719 |
| P28 | C50 | 1.836476 |
| P28 | C29 | 1.840913 |
| C29 | C30 | 1.411612 |
| C29 | C38 | 1.422973 |
| C30 | C32 | 1.401828 |
| C30 | H31 | 1.098730 |
| C32 | C34 | 1.401662 |
| C32 | H33 | 1.100315 |
| C34 | C36 | 1.402226 |
| C34 | H35 | 1.100410 |
| C36 | H37 | 1.100497 |
| C36 | C38 | 1.408719 |
| C38 | C39 | 1.494082 |
| C39 | C48 | 1.409778 |
| C39 | C40 | 1.411835 |
| C40 | H41 | 1.100504 |
| C40 | C42 | 1.401180 |
| C42 | H43 | 1.098425 |
| C42 | C44 | 1.404590 |
| C44 | H45 | 1.100261 |
| C44 | C46 | 1.404748 |
| C46 | H47 | 1.100612 |
| C46 | C48 | 1.404954 |
| C48 | H49 | 1.100652 |
| C50 | H51 | 1.103594 |
| C50 | H52 | 1.108030 |
| C50 | H53 | 1.107005 |
| C54 | H56 | 1.106108 |
| C54 | H55 | 1.107999 |
| C54 | H57 | 1.106901 |
Solvation input
| CPCM Dielectric | -0.01865661Eh |
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 | -1720.99551231 | Eh |
| Nuclear Repulsion | 3669.12674248 | Eh |
| Electronic Energy | -5390.12225478 | Eh |
| One Electron Energy | -9711.76351458 | Eh |
| Two Electron Energy | 4321.64125980 | Eh |
| Potential Energy | -3357.10447668 | Eh |
| Kinetic Energy | 1636.10896438 | Eh |
| Virial Ratio | 2.05188319 | |
| MP2 Energy | -1723.58869184 | Eh |
| Dispersion correction | -0.057768141 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.48134 | -26.33199 | -2.85065 |
| y | 66.46119 | -64.15327 | 2.30792 |
| z | -64.04775 | 63.43542 | -0.61233 |
| μ [Debye] | 9.45182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1720.99551231 | Eh |
| CPCM Dielectric | -0.01865661 | Eh |
| Nuclear Repulsion | 3669.12674248 | Eh |
| MP2 Energy | -1723.58869184 | Eh |
| Dispersion correction | -0.057768141 | Eh |
Report data
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