GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn09-c3/3e-pcy3-6cn09-c3-orcasp 3e_pcy3_6cn09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5808 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.073101 |
| Pd1 | C7 | 1.966370 |
| Pd1 | O2 | 2.245048 |
| Pd1 | P23 | 2.267056 |
| O2 | H3 | 1.071713 |
| O2 | H6 | 0.976902 |
| O4 | H5 | 0.976373 |
| C7 | C8 | 1.395477 |
| C7 | C9 | 1.432036 |
| C8 | C12 | 1.425317 |
| C8 | H19 | 1.101360 |
| C9 | H17 | 1.100522 |
| C9 | C10 | 1.386468 |
| C10 | H18 | 1.101692 |
| C10 | C11 | 1.427179 |
| C11 | C12 | 1.443547 |
| C11 | C16 | 1.418986 |
| C12 | C13 | 1.427907 |
| C13 | C14 | 1.382736 |
| C13 | H21 | 1.101281 |
| C14 | C15 | 1.432726 |
| C14 | H22 | 1.099223 |
| C15 | C16 | 1.399314 |
| C15 | C75 | 1.432922 |
| C16 | H20 | 1.100227 |
| P23 | C58 | 1.868236 |
| P23 | C41 | 1.872936 |
| P23 | C24 | 1.868399 |
| C24 | C25 | 1.538896 |
| C24 | C38 | 1.539873 |
| C24 | H37 | 1.113091 |
| C25 | H35 | 1.108794 |
| C25 | C26 | 1.538167 |
| C25 | H36 | 1.111049 |
| C26 | H28 | 1.113240 |
| C26 | C29 | 1.534057 |
| C26 | H27 | 1.110272 |
| C29 | C32 | 1.533656 |
| C29 | H30 | 1.109929 |
| C29 | H31 | 1.113766 |
| C32 | H33 | 1.112668 |
| C32 | H34 | 1.109981 |
| C32 | C38 | 1.534247 |
| C38 | H40 | 1.107993 |
| C38 | H39 | 1.112423 |
| C41 | H57 | 1.113495 |
| C41 | C42 | 1.540416 |
| C41 | C54 | 1.542347 |
| C42 | H43 | 1.111783 |
| C42 | H44 | 1.109845 |
| C42 | C45 | 1.535798 |
| C45 | C47 | 1.532586 |
| C45 | H46 | 1.110010 |
| C45 | H53 | 1.113798 |
| C47 | C50 | 1.532426 |
| C47 | H49 | 1.110020 |
| C47 | H48 | 1.113017 |
| C50 | H51 | 1.110096 |
| C50 | C54 | 1.533890 |
| C50 | H52 | 1.113579 |
| C54 | H55 | 1.113979 |
| C54 | H56 | 1.110227 |
| C58 | H71 | 1.114619 |
| C58 | C59 | 1.537749 |
| C58 | C72 | 1.541628 |
| C59 | H61 | 1.111673 |
| C59 | H60 | 1.109990 |
| C59 | C62 | 1.536780 |
| C62 | H64 | 1.113372 |
| C62 | H63 | 1.110159 |
| C62 | C65 | 1.534101 |
| C65 | H66 | 1.113480 |
| C65 | C67 | 1.534506 |
| C65 | H70 | 1.109980 |
| C67 | H68 | 1.113826 |
| C67 | C72 | 1.534832 |
| C67 | H69 | 1.109961 |
| C72 | H74 | 1.111410 |
| C72 | H73 | 1.109971 |
| C75 | N76 | 1.174998 |
Solvation input
| CPCM Dielectric | -0.01751266Eh |
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 | -1800.01756694 | Eh |
| Nuclear Repulsion | 4344.69699008 | Eh |
| Electronic Energy | -6144.71455702 | Eh |
| One Electron Energy | -11157.33970385 | Eh |
| Two Electron Energy | 5012.62514683 | Eh |
| Potential Energy | -3514.45535413 | Eh |
| Kinetic Energy | 1714.43778719 | Eh |
| Virial Ratio | 2.04991711 | |
| MP2 Energy | -1802.9164334 | Eh |
| Dispersion correction | -0.066982563 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.39513 | -18.51373 | -4.11860 |
| y | -80.81677 | 79.67680 | -1.13997 |
| z | -127.13105 | 125.48525 | -1.64580 |
| μ [Debye] | 11.63994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.01756694 | Eh |
| CPCM Dielectric | -0.01751266 | Eh |
| Nuclear Repulsion | 4344.69699008 | Eh |
| MP2 Energy | -1802.9164334 | Eh |
| Dispersion correction | -0.066982563 | Eh |
Report data
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