GENERAL INFO
| Title: | /3b-phjohnphos/3b-phjohnphos-21-t4 3b-phjohnphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1432 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.023322 |
| Pd1 | O2 | 2.029846 |
| Pd1 | C8 | 2.350519 |
| Pd1 | C7 | 2.311184 |
| Pd1 | P24 | 2.279969 |
| O2 | H3 | 0.977845 |
| O4 | H6 | 0.979549 |
| H5 | C7 | 1.098973 |
| C7 | C8 | 1.414193 |
| C7 | C9 | 1.435705 |
| C8 | H19 | 1.100005 |
| C8 | C12 | 1.439770 |
| C9 | C10 | 1.379810 |
| C9 | H17 | 1.099895 |
| C10 | C11 | 1.437062 |
| C10 | H18 | 1.101435 |
| C11 | C16 | 1.422809 |
| C11 | C12 | 1.440407 |
| C12 | C13 | 1.419686 |
| C13 | H22 | 1.100430 |
| C13 | C14 | 1.390384 |
| C14 | H23 | 1.100539 |
| C14 | C15 | 1.417488 |
| C15 | H20 | 1.100403 |
| C15 | C16 | 1.389703 |
| C16 | H21 | 1.101298 |
| P24 | C57 | 1.835328 |
| P24 | C25 | 1.837176 |
| P24 | C46 | 1.839975 |
| C25 | C44 | 1.407180 |
| C25 | C26 | 1.419684 |
| C26 | C27 | 1.493589 |
| C26 | C38 | 1.407719 |
| C27 | C36 | 1.413899 |
| C27 | C28 | 1.410626 |
| C28 | H29 | 1.099344 |
| C28 | C30 | 1.404050 |
| C30 | H31 | 1.100684 |
| C30 | C32 | 1.404172 |
| C32 | C34 | 1.403603 |
| C32 | H33 | 1.100432 |
| C34 | H35 | 1.099908 |
| C34 | C36 | 1.403087 |
| C36 | H37 | 1.099602 |
| C38 | C40 | 1.402801 |
| C38 | H39 | 1.100606 |
| C40 | H41 | 1.100641 |
| C40 | C42 | 1.402282 |
| C42 | H43 | 1.100480 |
| C42 | C44 | 1.402507 |
| C44 | H45 | 1.100150 |
| C46 | C47 | 1.412724 |
| C46 | C55 | 1.408940 |
| C47 | H48 | 1.106057 |
| C47 | C49 | 1.400773 |
| C49 | H50 | 1.101135 |
| C49 | C51 | 1.406135 |
| C51 | C53 | 1.403028 |
| C51 | H52 | 1.100934 |
| C53 | C55 | 1.404646 |
| C53 | H54 | 1.100762 |
| C55 | H56 | 1.099752 |
| C57 | C66 | 1.410631 |
| C57 | C58 | 1.411092 |
| C58 | H59 | 1.100807 |
| C58 | C60 | 1.402694 |
| C60 | C62 | 1.405309 |
| C60 | H61 | 1.100798 |
| C62 | H63 | 1.100963 |
| C62 | C64 | 1.404020 |
| C64 | H65 | 1.100979 |
| C64 | C66 | 1.404114 |
| C66 | H67 | 1.105932 |
Solvation input
| CPCM Dielectric | -0.01829112Eh |
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 | -1927.65133196 | Eh |
| Nuclear Repulsion | 4800.50483147 | Eh |
| Electronic Energy | -6728.15616344 | Eh |
| One Electron Energy | -12244.06740347 | Eh |
| Two Electron Energy | 5515.91124003 | Eh |
| Potential Energy | -3769.14499533 | Eh |
| Kinetic Energy | 1841.49366337 | Eh |
| Virial Ratio | 2.04678684 | |
| MP2 Energy | -1930.68006164 | Eh |
| Dispersion correction | -0.071843271 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.16313 | -42.07215 | 0.09098 |
| y | -45.90209 | 45.45685 | -0.44524 |
| z | -35.00340 | 34.44538 | -0.55802 |
| μ [Debye] | 1.82921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.65133196 | Eh |
| CPCM Dielectric | -0.01829112 | Eh |
| Nuclear Repulsion | 4800.50483147 | Eh |
| MP2 Energy | -1930.68006164 | Eh |
| Dispersion correction | -0.071843271 | Eh |
Report data
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