GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-09-c3 9a-cbujohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/670 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.979968 |
| Pd1 | O4 | 2.058349 |
| Pd1 | O2 | 2.259458 |
| Pd1 | P24 | 2.262580 |
| O2 | H6 | 0.981609 |
| O2 | H3 | 1.039073 |
| O4 | H5 | 0.975431 |
| C7 | C9 | 1.432144 |
| C7 | C8 | 1.392185 |
| C8 | C12 | 1.427267 |
| C8 | H19 | 1.100015 |
| C9 | C10 | 1.388876 |
| C9 | H17 | 1.100959 |
| C10 | H18 | 1.102193 |
| C10 | C11 | 1.425006 |
| C11 | C12 | 1.442898 |
| C11 | C16 | 1.425452 |
| C12 | C13 | 1.427199 |
| C13 | C14 | 1.387248 |
| C13 | H22 | 1.101998 |
| C14 | H23 | 1.100883 |
| C14 | C15 | 1.421886 |
| C15 | H20 | 1.100615 |
| C15 | C16 | 1.387530 |
| C16 | H21 | 1.101709 |
| P24 | C46 | 1.857145 |
| P24 | C25 | 1.863491 |
| P24 | C57 | 1.858444 |
| C25 | C34 | 1.427460 |
| C25 | C26 | 1.414690 |
| C26 | H27 | 1.098162 |
| C26 | C28 | 1.400283 |
| C28 | C30 | 1.401044 |
| C28 | H29 | 1.100334 |
| C30 | H33 | 1.100464 |
| C30 | C31 | 1.398085 |
| C31 | H32 | 1.100353 |
| C31 | C34 | 1.415645 |
| C34 | C35 | 1.487779 |
| C35 | C44 | 1.415585 |
| C35 | C36 | 1.411691 |
| C36 | C38 | 1.404227 |
| C36 | H37 | 1.098322 |
| C38 | H39 | 1.099721 |
| C38 | C40 | 1.400781 |
| C40 | C42 | 1.404358 |
| C40 | H41 | 1.099560 |
| C42 | C44 | 1.404104 |
| C42 | H43 | 1.100575 |
| C44 | H45 | 1.101329 |
| C46 | C47 | 1.557314 |
| C46 | C53 | 1.558367 |
| C46 | H56 | 1.108058 |
| C47 | H52 | 1.108381 |
| C47 | C49 | 1.549951 |
| C47 | H48 | 1.107883 |
| C49 | C53 | 1.551845 |
| C49 | H51 | 1.107723 |
| C49 | H50 | 1.109594 |
| C53 | H54 | 1.108321 |
| C53 | H55 | 1.108173 |
| C57 | H67 | 1.109651 |
| C57 | C64 | 1.551937 |
| C57 | C58 | 1.553560 |
| C58 | H59 | 1.108121 |
| C58 | H63 | 1.108138 |
| C58 | C60 | 1.550948 |
| C60 | C64 | 1.550167 |
| C60 | H61 | 1.108069 |
| C60 | H62 | 1.108237 |
| C64 | H66 | 1.106746 |
| C64 | H65 | 1.109792 |
Solvation input
| CPCM Dielectric | -0.01722265Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1777.99703688 | Eh |
| Nuclear Repulsion | 4236.75233977 | Eh |
| Electronic Energy | -6014.74937665 | Eh |
| One Electron Energy | -10915.53794130 | Eh |
| Two Electron Energy | 4900.78856464 | Eh |
| Potential Energy | -3470.52583732 | Eh |
| Kinetic Energy | 1692.52880044 | Eh |
| Virial Ratio | 2.05049736 | |
| MP2 Energy | -1780.80560692 | Eh |
| Dispersion correction | -0.067211376 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.75857 | 1.06497 | 1.82354 |
| y | -48.42906 | 47.92697 | -0.50208 |
| z | -93.35959 | 91.37522 | -1.98437 |
| μ [Debye] | 6.96802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1777.99703688 | Eh |
| CPCM Dielectric | -0.01722265 | Eh |
| Nuclear Repulsion | 4236.75233977 | Eh |
| MP2 Energy | -1780.80560692 | Eh |
| Dispersion correction | -0.067211376 | Eh |
Report data
This HTML file
