GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome10-ts-c3-c4/3e-pcy3-6ome10-ts-c3-c4-orcasp 3e_pcy3_6ome10_ts_c3_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5732 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.191670 |
| Pd1 | O4 | 2.123877 |
| Pd1 | H6 | 1.929274 |
| Pd1 | O2 | 2.015347 |
| Pd1 | P23 | 2.251809 |
| O2 | H3 | 0.979482 |
| O4 | H5 | 0.979648 |
| H6 | C7 | 1.312051 |
| C7 | C8 | 1.402080 |
| C7 | C9 | 1.433922 |
| C8 | C12 | 1.420397 |
| C8 | H19 | 1.103244 |
| C9 | H17 | 1.100948 |
| C9 | C10 | 1.385452 |
| C10 | C11 | 1.429622 |
| C10 | H18 | 1.101902 |
| C11 | C12 | 1.443122 |
| C11 | C16 | 1.424256 |
| C12 | C13 | 1.428984 |
| C13 | C14 | 1.379888 |
| C13 | H21 | 1.101128 |
| C14 | H22 | 1.099405 |
| C14 | C15 | 1.429706 |
| C15 | C16 | 1.396093 |
| C15 | O75 | 1.357610 |
| C16 | H20 | 1.098397 |
| P23 | C24 | 1.873987 |
| P23 | C58 | 1.880223 |
| P23 | C41 | 1.858355 |
| C24 | C25 | 1.541858 |
| C24 | H37 | 1.113079 |
| C24 | C38 | 1.539745 |
| C25 | H35 | 1.110615 |
| C25 | H36 | 1.113314 |
| C25 | C26 | 1.533305 |
| C26 | H27 | 1.110424 |
| C26 | H28 | 1.113922 |
| C26 | C29 | 1.532700 |
| C29 | H30 | 1.110335 |
| C29 | C32 | 1.532702 |
| C29 | H31 | 1.113017 |
| C32 | H33 | 1.114299 |
| C32 | C38 | 1.534905 |
| C32 | H34 | 1.110249 |
| C38 | H39 | 1.111480 |
| C38 | H40 | 1.109217 |
| C41 | H57 | 1.113450 |
| C41 | C42 | 1.537140 |
| C41 | C54 | 1.541261 |
| C42 | H44 | 1.110301 |
| C42 | C45 | 1.537099 |
| C42 | H43 | 1.112667 |
| C45 | H46 | 1.110618 |
| C45 | H53 | 1.113082 |
| C45 | C47 | 1.534383 |
| C47 | H48 | 1.114049 |
| C47 | H49 | 1.110406 |
| C47 | C50 | 1.534733 |
| C50 | C54 | 1.534367 |
| C50 | H51 | 1.110379 |
| C50 | H52 | 1.112567 |
| C54 | H55 | 1.110283 |
| C54 | H56 | 1.108784 |
| C58 | C72 | 1.541383 |
| C58 | H71 | 1.113099 |
| C58 | C59 | 1.540653 |
| C59 | H61 | 1.111538 |
| C59 | H60 | 1.108823 |
| C59 | C62 | 1.534638 |
| C62 | H63 | 1.110028 |
| C62 | C65 | 1.531913 |
| C62 | H64 | 1.110215 |
| C65 | H66 | 1.113750 |
| C65 | H70 | 1.110346 |
| C65 | C67 | 1.532286 |
| C67 | C72 | 1.536785 |
| C67 | H68 | 1.113449 |
| C67 | H69 | 1.110510 |
| C72 | H74 | 1.108128 |
| C72 | H73 | 1.111781 |
| O75 | C76 | 1.416020 |
| C76 | H78 | 1.105450 |
| C76 | H79 | 1.112904 |
| C76 | H77 | 1.113136 |
Solvation input
| CPCM Dielectric | -0.01437869Eh |
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 | -1822.19045920 | Eh |
| Nuclear Repulsion | 4516.25844537 | Eh |
| Electronic Energy | -6338.44890457 | Eh |
| One Electron Energy | -11534.30779728 | Eh |
| Two Electron Energy | 5195.85889271 | Eh |
| Potential Energy | -3558.78196942 | Eh |
| Kinetic Energy | 1736.59151022 | Eh |
| Virial Ratio | 2.04929136 | |
| MP2 Energy | -1825.13026224 | Eh |
| Dispersion correction | -0.068297283 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.52254 | 47.05339 | -0.46914 |
| y | 127.02479 | -124.07579 | 2.94900 |
| z | -106.52835 | 104.92473 | -1.60361 |
| μ [Debye] | 8.61525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1822.1904592 | Eh |
| CPCM Dielectric | -0.01437869 | Eh |
| Nuclear Repulsion | 4516.25844537 | Eh |
| MP2 Energy | -1825.13026224 | Eh |
| Dispersion correction | -0.068297283 | Eh |
Report data
This HTML file
