GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn11-c4/3m-cyjohnphos-6cn11-c4-orcasp 3m_cyjohnphos_6cn11_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5506 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H40NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.039684 |
| Pd1 | C7 | 2.266251 |
| Pd1 | C8 | 2.258672 |
| Pd1 | P23 | 2.338372 |
| Pd1 | O2 | 1.973051 |
| O2 | H3 | 0.989235 |
| O4 | H5 | 0.978609 |
| H6 | C7 | 1.100326 |
| C7 | C9 | 1.437961 |
| C7 | C8 | 1.421096 |
| C8 | H19 | 1.100169 |
| C8 | C12 | 1.444430 |
| C9 | H17 | 1.100052 |
| C9 | C10 | 1.374348 |
| C10 | H18 | 1.099719 |
| C10 | C11 | 1.438702 |
| C11 | C12 | 1.438080 |
| C11 | C16 | 1.415487 |
| C12 | C13 | 1.418818 |
| C13 | C14 | 1.388408 |
| C13 | H21 | 1.100528 |
| C14 | C15 | 1.425911 |
| C14 | H22 | 1.098940 |
| C15 | C79 | 1.433491 |
| C15 | C16 | 1.403324 |
| C16 | H20 | 1.099782 |
| P23 | C24 | 1.854276 |
| P23 | C45 | 1.879253 |
| P23 | C62 | 1.875885 |
| C24 | C25 | 1.428294 |
| C24 | C43 | 1.410977 |
| C25 | C37 | 1.412025 |
| C25 | C26 | 1.493790 |
| C26 | C27 | 1.409155 |
| C26 | C35 | 1.413780 |
| C27 | H34 | 1.097736 |
| C27 | C28 | 1.401784 |
| C28 | C30 | 1.402096 |
| C28 | H29 | 1.099972 |
| C30 | H31 | 1.100464 |
| C30 | C32 | 1.404982 |
| C32 | H33 | 1.100691 |
| C32 | C35 | 1.401742 |
| C35 | H36 | 1.100889 |
| C37 | C39 | 1.401228 |
| C37 | H38 | 1.100617 |
| C39 | H42 | 1.100409 |
| C39 | C40 | 1.400348 |
| C40 | C43 | 1.401844 |
| C40 | H41 | 1.100688 |
| C43 | H44 | 1.096903 |
| C45 | C46 | 1.539729 |
| C45 | C59 | 1.542320 |
| C45 | H58 | 1.111242 |
| C46 | H56 | 1.106789 |
| C46 | H57 | 1.110503 |
| C46 | C47 | 1.536346 |
| C47 | H49 | 1.112680 |
| C47 | C50 | 1.533646 |
| C47 | H48 | 1.110749 |
| C50 | H51 | 1.110530 |
| C50 | C53 | 1.533213 |
| C50 | H52 | 1.113951 |
| C53 | H54 | 1.112390 |
| C53 | C59 | 1.535331 |
| C53 | H55 | 1.110429 |
| C59 | H60 | 1.111845 |
| C59 | H61 | 1.105667 |
| C62 | H75 | 1.113693 |
| C62 | C76 | 1.540961 |
| C62 | C63 | 1.544909 |
| C63 | H74 | 1.108703 |
| C63 | C64 | 1.535132 |
| C63 | H73 | 1.110273 |
| C64 | H66 | 1.111169 |
| C64 | C67 | 1.533114 |
| C64 | H65 | 1.110246 |
| C67 | H68 | 1.110000 |
| C67 | H69 | 1.113430 |
| C67 | C70 | 1.532930 |
| C70 | H71 | 1.113826 |
| C70 | H72 | 1.110036 |
| C70 | C76 | 1.535317 |
| C76 | H78 | 1.108212 |
| C76 | H77 | 1.109900 |
| C79 | N80 | 1.174570 |
Solvation input
| CPCM Dielectric | -0.02157745Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2026.75108697 | Eh |
| Nuclear Repulsion | 5601.29546946 | Eh |
| Electronic Energy | -7628.04655643 | Eh |
| One Electron Energy | -13972.21559607 | Eh |
| Two Electron Energy | 6344.16903964 | Eh |
| Potential Energy | -3966.91471098 | Eh |
| Kinetic Energy | 1940.16362401 | Eh |
| Virial Ratio | 2.04462895 | |
| MP2 Energy | -2030.04006485 | Eh |
| Dispersion correction | -0.082546672 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.70262 | -19.21637 | 0.48625 |
| y | -144.79216 | 144.14070 | -0.65146 |
| z | 59.81989 | -58.56555 | 1.25434 |
| μ [Debye] | 3.79930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2026.75108697 | Eh |
| CPCM Dielectric | -0.02157745 | Eh |
| Nuclear Repulsion | 5601.29546946 | Eh |
| MP2 Energy | -2030.04006485 | Eh |
| Dispersion correction | -0.082546672 | Eh |
Report data
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