GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-11-c4 3e-cymephos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1264 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.033116 |
| Pd1 | C8 | 2.250490 |
| Pd1 | C7 | 2.270855 |
| Pd1 | O2 | 1.988296 |
| Pd1 | P24 | 2.330228 |
| O2 | H3 | 0.986797 |
| O4 | H5 | 0.978643 |
| H6 | C7 | 1.099753 |
| C7 | C8 | 1.419804 |
| C7 | C9 | 1.438206 |
| C8 | H19 | 1.100767 |
| C8 | C12 | 1.444839 |
| C9 | C10 | 1.377502 |
| C9 | H17 | 1.100517 |
| C10 | C11 | 1.437886 |
| C10 | H18 | 1.101280 |
| C11 | C12 | 1.437490 |
| C11 | C16 | 1.421188 |
| C12 | C13 | 1.418587 |
| C13 | H22 | 1.100898 |
| C13 | C14 | 1.392999 |
| C14 | C15 | 1.415671 |
| C14 | H23 | 1.100311 |
| C15 | C16 | 1.392598 |
| C15 | H20 | 1.100430 |
| C16 | H21 | 1.101418 |
| P24 | C59 | 1.860294 |
| P24 | C42 | 1.879433 |
| P24 | C25 | 1.878169 |
| C25 | C26 | 1.540350 |
| C25 | C39 | 1.541950 |
| C25 | H38 | 1.107518 |
| C26 | C27 | 1.536260 |
| C26 | H36 | 1.106902 |
| C26 | H37 | 1.106817 |
| C27 | C30 | 1.532507 |
| C27 | H28 | 1.110789 |
| C27 | H29 | 1.113620 |
| C30 | H32 | 1.112810 |
| C30 | H31 | 1.110605 |
| C30 | C33 | 1.532217 |
| C33 | H35 | 1.110416 |
| C33 | H34 | 1.112039 |
| C33 | C39 | 1.532511 |
| C39 | H40 | 1.113519 |
| C39 | H41 | 1.105157 |
| C42 | C56 | 1.537468 |
| C42 | C43 | 1.540242 |
| C42 | H55 | 1.112789 |
| C43 | H54 | 1.112033 |
| C43 | H53 | 1.107610 |
| C43 | C44 | 1.536042 |
| C44 | H46 | 1.113659 |
| C44 | H45 | 1.110504 |
| C44 | C47 | 1.533395 |
| C47 | H49 | 1.113160 |
| C47 | C50 | 1.533911 |
| C47 | H48 | 1.110296 |
| C50 | H51 | 1.113371 |
| C50 | C56 | 1.535173 |
| C50 | H52 | 1.110369 |
| C56 | H58 | 1.106765 |
| C56 | H57 | 1.110764 |
| C59 | C60 | 1.415430 |
| C59 | C68 | 1.419068 |
| C60 | H67 | 1.100531 |
| C60 | C61 | 1.398398 |
| C61 | C63 | 1.402149 |
| C61 | H62 | 1.100326 |
| C63 | C65 | 1.398946 |
| C63 | H64 | 1.100598 |
| C65 | C68 | 1.414328 |
| C65 | H66 | 1.100950 |
| C68 | C69 | 1.495723 |
| C69 | C70 | 1.422002 |
| C69 | C81 | 1.408529 |
| C70 | C71 | 1.507201 |
| C70 | C75 | 1.409543 |
| C71 | H74 | 1.110781 |
| C71 | H73 | 1.107101 |
| C71 | H72 | 1.112574 |
| C75 | H76 | 1.101566 |
| C75 | C77 | 1.403073 |
| C77 | H80 | 1.100705 |
| C77 | C78 | 1.402590 |
| C78 | H79 | 1.100488 |
| C78 | C81 | 1.402859 |
| C81 | H82 | 1.099936 |
Solvation input
| CPCM Dielectric | -0.01716015Eh |
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 | -1973.92273994 | Eh |
| Nuclear Repulsion | 5486.62682695 | Eh |
| Electronic Energy | -7460.54956689 | Eh |
| One Electron Energy | -13674.40212342 | Eh |
| Two Electron Energy | 6213.85255654 | Eh |
| Potential Energy | -3861.45365716 | Eh |
| Kinetic Energy | 1887.53091722 | Eh |
| Virial Ratio | 2.04576975 | |
| MP2 Energy | -1977.14470275 | Eh |
| Dispersion correction | -0.081788801 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.86215 | 2.17884 | 1.31669 |
| y | -158.22642 | 156.99816 | -1.22826 |
| z | -81.88072 | 79.25902 | -2.62170 |
| μ [Debye] | 8.08421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1973.92273994 | Eh |
| CPCM Dielectric | -0.01716015 | Eh |
| Nuclear Repulsion | 5486.62682695 | Eh |
| MP2 Energy | -1977.14470275 | Eh |
| Dispersion correction | -0.081788801 | Eh |
Report data
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