GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-49-t-ref/3m-cyjohnphos-49-t-ref-orcasp 3m-cyjohnphos-49-t-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4232 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.986799 |
| Pd1 | P6 | 2.202172 |
| Pd1 | O2 | 1.997576 |
| O2 | H3 | 0.977638 |
| O4 | H5 | 0.981314 |
| P6 | C13 | 1.850917 |
| P6 | C45 | 1.865379 |
| P6 | C28 | 1.878098 |
| H7 | C8 | 1.100318 |
| C8 | C10 | 1.400510 |
| C8 | C11 | 1.401910 |
| H9 | C10 | 1.099251 |
| C10 | C13 | 1.414303 |
| C11 | C14 | 1.399777 |
| C11 | H12 | 1.100484 |
| C13 | C15 | 1.422599 |
| C14 | C15 | 1.413055 |
| C14 | H16 | 1.100475 |
| C15 | C17 | 1.490845 |
| C17 | C18 | 1.408043 |
| C17 | C24 | 1.416211 |
| C18 | C20 | 1.406273 |
| C18 | H19 | 1.100752 |
| C20 | C25 | 1.404526 |
| C20 | H27 | 1.100505 |
| H21 | C23 | 1.099894 |
| H22 | C24 | 1.099665 |
| C23 | C24 | 1.407000 |
| C23 | C25 | 1.404126 |
| C25 | H26 | 1.100296 |
| C28 | C30 | 1.539974 |
| C28 | C42 | 1.538423 |
| C28 | H29 | 1.113010 |
| C30 | H31 | 1.108539 |
| C30 | C33 | 1.533976 |
| C30 | H32 | 1.112658 |
| C33 | C36 | 1.532620 |
| C33 | H34 | 1.112802 |
| C33 | H35 | 1.110224 |
| C36 | C37 | 1.532822 |
| C36 | H40 | 1.113692 |
| C36 | H41 | 1.110337 |
| C37 | C42 | 1.537663 |
| C37 | H39 | 1.110443 |
| C37 | H38 | 1.113063 |
| C42 | H44 | 1.111988 |
| C42 | H43 | 1.109412 |
| C45 | C47 | 1.540099 |
| C45 | H46 | 1.113641 |
| C45 | C59 | 1.540304 |
| C47 | C50 | 1.534393 |
| C47 | H49 | 1.113254 |
| C47 | H48 | 1.108889 |
| C50 | H51 | 1.114386 |
| C50 | H52 | 1.109955 |
| C50 | C53 | 1.533508 |
| C53 | H57 | 1.113414 |
| C53 | C54 | 1.533168 |
| C53 | H58 | 1.110132 |
| C54 | H55 | 1.113635 |
| C54 | C59 | 1.534218 |
| C54 | H56 | 1.110046 |
| C59 | H60 | 1.110432 |
| C59 | H61 | 1.112660 |
Solvation input
| CPCM Dielectric | -0.01375862Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1550.07922916 | Eh |
| Nuclear Repulsion | 3347.27485848 | Eh |
| Electronic Energy | -4897.35408764 | Eh |
| One Electron Energy | -8832.89259083 | Eh |
| Two Electron Energy | 3935.53850320 | Eh |
| Potential Energy | -3015.71090296 | Eh |
| Kinetic Energy | 1465.63167381 | Eh |
| Virial Ratio | 2.05761854 | |
| MP2 Energy | -1552.48709976 | Eh |
| Dispersion correction | -0.057058793 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.16144 | 64.16984 | -0.99159 |
| y | 116.19994 | -114.27608 | 1.92385 |
| z | 54.11981 | -53.40732 | 0.71249 |
| μ [Debye] | 5.79180 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1550.07922916 | Eh |
| CPCM Dielectric | -0.01375862 | Eh |
| Nuclear Repulsion | 3347.27485848 | Eh |
| MP2 Energy | -1552.48709976 | Eh |
| Dispersion correction | -0.057058793 | Eh |
Report data
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