GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-58-c2alt 3d-cyjohnphos-58-c2alt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1287 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.239910 |
| Pd1 | O2 | 2.276850 |
| Pd1 | O4 | 2.099807 |
| Pd1 | C9 | 1.986023 |
| O2 | H6 | 0.980869 |
| O2 | H3 | 1.016543 |
| O4 | B7 | 1.355450 |
| O5 | B7 | 1.399600 |
| O5 | H26 | 0.973908 |
| B7 | O8 | 1.392861 |
| O8 | H27 | 0.973585 |
| C9 | C11 | 1.430956 |
| C9 | C10 | 1.391943 |
| C10 | H21 | 1.100338 |
| C10 | C14 | 1.427693 |
| C11 | H19 | 1.100741 |
| C11 | C12 | 1.388161 |
| C12 | C13 | 1.426283 |
| C12 | H20 | 1.102345 |
| C13 | C14 | 1.442144 |
| C13 | C18 | 1.425187 |
| C14 | C15 | 1.426572 |
| C15 | C16 | 1.387717 |
| C15 | H24 | 1.101821 |
| C16 | C17 | 1.421705 |
| C16 | H25 | 1.100993 |
| C17 | H22 | 1.100725 |
| C17 | C18 | 1.388050 |
| C18 | H23 | 1.101744 |
| P28 | C50 | 1.871116 |
| P28 | C29 | 1.851226 |
| P28 | C67 | 1.864168 |
| C29 | C30 | 1.425071 |
| C29 | C48 | 1.411060 |
| C30 | C31 | 1.409986 |
| C30 | C37 | 1.496379 |
| C31 | H32 | 1.100693 |
| C31 | C33 | 1.401799 |
| C33 | H34 | 1.100377 |
| C33 | C35 | 1.400924 |
| C35 | H36 | 1.100139 |
| C35 | C48 | 1.401577 |
| C37 | C38 | 1.410150 |
| C37 | C46 | 1.412538 |
| C38 | C40 | 1.403829 |
| C38 | H39 | 1.100666 |
| C40 | C42 | 1.405848 |
| C40 | H41 | 1.100429 |
| C42 | H43 | 1.100733 |
| C42 | C44 | 1.405473 |
| C44 | H45 | 1.100554 |
| C44 | C46 | 1.406329 |
| C46 | H47 | 1.099671 |
| C48 | H49 | 1.097283 |
| C50 | C63 | 1.537691 |
| C50 | C51 | 1.539307 |
| C50 | H66 | 1.111652 |
| C51 | C54 | 1.534886 |
| C51 | H52 | 1.108324 |
| C51 | H53 | 1.111771 |
| C54 | H55 | 1.109995 |
| C54 | H62 | 1.112977 |
| C54 | C56 | 1.534037 |
| C56 | H57 | 1.113673 |
| C56 | H61 | 1.110272 |
| C56 | C58 | 1.534538 |
| C58 | H59 | 1.110380 |
| C58 | H60 | 1.113522 |
| C58 | C63 | 1.536939 |
| C63 | H65 | 1.109295 |
| C63 | H64 | 1.110286 |
| C67 | C81 | 1.539272 |
| C67 | H80 | 1.115080 |
| C67 | C68 | 1.543272 |
| C68 | H70 | 1.110248 |
| C68 | H69 | 1.107812 |
| C68 | C71 | 1.533670 |
| C71 | C74 | 1.534813 |
| C71 | H73 | 1.113221 |
| C71 | H72 | 1.110032 |
| C74 | H79 | 1.113602 |
| C74 | C76 | 1.534598 |
| C74 | H75 | 1.110234 |
| C76 | C81 | 1.537284 |
| C76 | H78 | 1.110372 |
| C76 | H77 | 1.113526 |
| C81 | H83 | 1.111565 |
| C81 | H82 | 1.108614 |
Solvation input
| CPCM Dielectric | -0.01777430Eh |
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 | -2110.46094038 | Eh |
| Nuclear Repulsion | 5781.26231738 | Eh |
| Electronic Energy | -7891.72325776 | Eh |
| One Electron Energy | -14452.20210127 | Eh |
| Two Electron Energy | 6560.47884351 | Eh |
| Potential Energy | -4134.28485609 | Eh |
| Kinetic Energy | 2023.82391571 | Eh |
| Virial Ratio | 2.04280858 | |
| MP2 Energy | -2113.84310768 | Eh |
| Dispersion correction | -0.081815717 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.11938 | -9.10366 | 2.01572 |
| y | -125.61460 | 123.08000 | -2.53460 |
| z | 8.04000 | -8.34974 | -0.30974 |
| μ [Debye] | 8.26896 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.46094038 | Eh |
| CPCM Dielectric | -0.0177743 | Eh |
| Nuclear Repulsion | 5781.26231738 | Eh |
| MP2 Energy | -2113.84310768 | Eh |
| Dispersion correction | -0.081815717 | Eh |
Report data
This HTML file
