GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-05-c2/9d-mejohnphos-05-c2-orcasp 9d-mejohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3042 |
| 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 | O7 | 2.181173 |
| Pd1 | P28 | 2.220077 |
| Pd1 | O2 | 2.144565 |
| Pd1 | C9 | 1.989510 |
| O2 | B4 | 1.544627 |
| O2 | H3 | 0.976383 |
| B4 | O5 | 1.443659 |
| B4 | O7 | 1.538237 |
| B4 | O6 | 1.432156 |
| O5 | H27 | 0.972011 |
| O6 | H26 | 0.971552 |
| O7 | H8 | 0.978118 |
| C9 | C11 | 1.431310 |
| C9 | C10 | 1.392275 |
| C10 | H21 | 1.101753 |
| C10 | C14 | 1.426834 |
| C11 | H19 | 1.101849 |
| C11 | C12 | 1.388844 |
| C12 | H20 | 1.102153 |
| C12 | C13 | 1.425960 |
| C13 | C14 | 1.442868 |
| C13 | C18 | 1.425529 |
| C14 | C15 | 1.426634 |
| C15 | H24 | 1.101485 |
| C15 | C16 | 1.387355 |
| C16 | H25 | 1.100899 |
| C16 | C17 | 1.421861 |
| C17 | H22 | 1.100656 |
| C17 | C18 | 1.387619 |
| C18 | H23 | 1.101679 |
| P28 | C50 | 1.840941 |
| P28 | C54 | 1.837412 |
| P28 | C29 | 1.845063 |
| C29 | C48 | 1.410920 |
| C29 | C30 | 1.423411 |
| C30 | C37 | 1.493049 |
| C30 | C31 | 1.410763 |
| C31 | C33 | 1.401412 |
| C31 | H32 | 1.100674 |
| C33 | C35 | 1.401557 |
| C33 | H34 | 1.100443 |
| C35 | C48 | 1.401165 |
| C35 | H36 | 1.100003 |
| C37 | C46 | 1.411719 |
| C37 | C38 | 1.411116 |
| C38 | C40 | 1.405667 |
| C38 | H39 | 1.101878 |
| C40 | C42 | 1.404980 |
| C40 | H41 | 1.103076 |
| C42 | H43 | 1.100704 |
| C42 | C44 | 1.404978 |
| C44 | H45 | 1.100739 |
| C44 | C46 | 1.403018 |
| C46 | H47 | 1.101098 |
| C48 | H49 | 1.098186 |
| C50 | H51 | 1.107967 |
| C50 | H52 | 1.104667 |
| C50 | H53 | 1.107217 |
| C54 | H56 | 1.107331 |
| C54 | H55 | 1.107837 |
| C54 | H57 | 1.106051 |
Solvation input
| CPCM Dielectric | -0.01753636Eh |
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 | -1721.06053624 | Eh |
| Nuclear Repulsion | 3610.63424398 | Eh |
| Electronic Energy | -5331.69478022 | Eh |
| One Electron Energy | -9594.97062240 | Eh |
| Two Electron Energy | 4263.27584218 | Eh |
| Potential Energy | -3357.15875019 | Eh |
| Kinetic Energy | 1636.09821395 | Eh |
| Virial Ratio | 2.05192984 | |
| MP2 Energy | -1723.6559215 | Eh |
| Dispersion correction | -0.056604439 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.29044 | 50.90051 | -0.38993 |
| y | 92.21430 | -89.61521 | 2.59909 |
| z | -23.91108 | 25.36223 | 1.45115 |
| μ [Debye] | 7.63098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1721.06053624 | Eh |
| CPCM Dielectric | -0.01753636 | Eh |
| Nuclear Repulsion | 3610.63424398 | Eh |
| MP2 Energy | -1723.6559215 | Eh |
| Dispersion correction | -0.056604439 | Eh |
Report data
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