GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome20-ts-t3-t4/3m-cyjohnphos-6ome20-ts-t3-t4-orcasp 3m_cyjohnphos_6ome20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5414 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.945753 |
| Pd1 | O4 | 2.125090 |
| Pd1 | C7 | 2.196193 |
| Pd1 | O2 | 1.999898 |
| Pd1 | P23 | 2.298772 |
| O2 | H3 | 0.977899 |
| O4 | H5 | 1.297823 |
| O4 | H6 | 0.982711 |
| H5 | C7 | 1.374457 |
| C7 | C8 | 1.401436 |
| C7 | C9 | 1.435517 |
| C8 | H19 | 1.103404 |
| C8 | C12 | 1.423135 |
| C9 | H17 | 1.099972 |
| C9 | C10 | 1.383774 |
| C10 | H18 | 1.101781 |
| C10 | C11 | 1.431271 |
| C11 | C16 | 1.416225 |
| C11 | C12 | 1.446051 |
| C12 | C13 | 1.423445 |
| C13 | C14 | 1.386955 |
| C13 | H21 | 1.101389 |
| C14 | H22 | 1.098044 |
| C14 | C15 | 1.427772 |
| C15 | O79 | 1.361068 |
| C15 | C16 | 1.397165 |
| C16 | H20 | 1.099975 |
| P23 | C24 | 1.858630 |
| P23 | C62 | 1.883085 |
| P23 | C45 | 1.871586 |
| C24 | C25 | 1.420931 |
| C24 | C43 | 1.413713 |
| C25 | C37 | 1.415544 |
| C25 | C26 | 1.487543 |
| C26 | C35 | 1.412447 |
| C26 | C27 | 1.412834 |
| C27 | H28 | 1.100962 |
| C27 | C29 | 1.404890 |
| C29 | C31 | 1.404721 |
| C29 | H30 | 1.100533 |
| C31 | H32 | 1.100562 |
| C31 | C33 | 1.403272 |
| C33 | H34 | 1.099989 |
| C33 | C35 | 1.403800 |
| C35 | H36 | 1.098131 |
| C37 | H38 | 1.100557 |
| C37 | C39 | 1.398425 |
| C39 | C41 | 1.403183 |
| C39 | H40 | 1.100522 |
| C41 | H42 | 1.100444 |
| C41 | C43 | 1.399431 |
| C43 | H44 | 1.100976 |
| C45 | H58 | 1.115267 |
| C45 | C46 | 1.539853 |
| C45 | C59 | 1.543035 |
| C46 | C47 | 1.535691 |
| C46 | H56 | 1.108905 |
| C46 | H57 | 1.111566 |
| C47 | C50 | 1.532547 |
| C47 | H49 | 1.114543 |
| C47 | H48 | 1.110487 |
| C50 | H51 | 1.110572 |
| C50 | C53 | 1.532800 |
| C50 | H52 | 1.112316 |
| C53 | H55 | 1.110426 |
| C53 | H54 | 1.114287 |
| C53 | C59 | 1.533961 |
| C59 | H60 | 1.111266 |
| C59 | H61 | 1.110631 |
| C62 | H75 | 1.115695 |
| C62 | C63 | 1.542918 |
| C62 | C76 | 1.543316 |
| C63 | C64 | 1.534966 |
| C63 | H74 | 1.112626 |
| C63 | H73 | 1.107974 |
| C64 | H65 | 1.110402 |
| C64 | H66 | 1.114242 |
| C64 | C67 | 1.532719 |
| C67 | H68 | 1.110477 |
| C67 | C70 | 1.532376 |
| C67 | H69 | 1.112768 |
| C70 | H71 | 1.113971 |
| C70 | C76 | 1.534469 |
| C70 | H72 | 1.110467 |
| C76 | H77 | 1.112783 |
| C76 | H78 | 1.107035 |
| O79 | C80 | 1.414895 |
| C80 | H83 | 1.105858 |
| C80 | H82 | 1.113208 |
| C80 | H81 | 1.113199 |
Solvation input
| CPCM Dielectric | -0.01645534Eh |
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 | -2048.95479664 | Eh |
| Nuclear Repulsion | 5340.34768767 | Eh |
| Electronic Energy | -7389.30248431 | Eh |
| One Electron Energy | -13486.03350373 | Eh |
| Two Electron Energy | 6096.73101942 | Eh |
| Potential Energy | -4011.30839134 | Eh |
| Kinetic Energy | 1962.35359470 | Eh |
| Virial Ratio | 2.04413129 | |
| MP2 Energy | -2052.26586011 | Eh |
| Dispersion correction | -0.076281067 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.59172 | -11.66136 | 0.93035 |
| y | -47.67975 | 47.24981 | -0.42994 |
| z | 9.38109 | -8.69590 | 0.68519 |
| μ [Debye] | 3.13363 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.95479664 | Eh |
| CPCM Dielectric | -0.01645534 | Eh |
| Nuclear Repulsion | 5340.34768767 | Eh |
| MP2 Energy | -2052.26586011 | Eh |
| Dispersion correction | -0.076281067 | Eh |
Report data
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