GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn04-ts-c1-c2/3e-pcy3-6cn04-ts-c1-c2-orcasp 3e_pcy3_6cn04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5818 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.016595 |
| Pd1 | P27 | 2.240972 |
| Pd1 | O4 | 2.132610 |
| Pd1 | C9 | 2.208858 |
| O2 | H3 | 0.978881 |
| O4 | B7 | 1.510440 |
| O4 | H6 | 0.979200 |
| O5 | H25 | 0.971867 |
| O5 | B7 | 1.421604 |
| B7 | O8 | 1.428865 |
| B7 | C9 | 1.842345 |
| O8 | H26 | 0.973463 |
| C9 | C10 | 1.406539 |
| C9 | C11 | 1.438219 |
| C10 | H21 | 1.103871 |
| C10 | C14 | 1.424826 |
| C11 | C12 | 1.381650 |
| C11 | H19 | 1.099649 |
| C12 | C13 | 1.430014 |
| C12 | H20 | 1.101754 |
| C13 | C14 | 1.443695 |
| C13 | C18 | 1.418921 |
| C14 | C15 | 1.426699 |
| C15 | H23 | 1.101062 |
| C15 | C16 | 1.383273 |
| C16 | H24 | 1.098906 |
| C16 | C17 | 1.431909 |
| C17 | C79 | 1.433537 |
| C17 | C18 | 1.399961 |
| C18 | H22 | 1.100005 |
| P27 | C45 | 1.861947 |
| P27 | C28 | 1.869876 |
| P27 | C62 | 1.873713 |
| C28 | H41 | 1.113840 |
| C28 | C42 | 1.540693 |
| C28 | C29 | 1.541747 |
| C29 | C30 | 1.533948 |
| C29 | H39 | 1.110095 |
| C29 | H40 | 1.113043 |
| C30 | H32 | 1.113981 |
| C30 | H31 | 1.110201 |
| C30 | C33 | 1.532581 |
| C33 | C36 | 1.532742 |
| C33 | H34 | 1.110197 |
| C33 | H35 | 1.112674 |
| C36 | H38 | 1.110056 |
| C36 | H37 | 1.114113 |
| C36 | C42 | 1.535325 |
| C42 | H44 | 1.108926 |
| C42 | H43 | 1.110324 |
| C45 | H61 | 1.113113 |
| C45 | C58 | 1.540708 |
| C45 | C46 | 1.537074 |
| C46 | H48 | 1.109794 |
| C46 | C49 | 1.537262 |
| C46 | H47 | 1.112449 |
| C49 | H50 | 1.110272 |
| C49 | H57 | 1.112991 |
| C49 | C51 | 1.534104 |
| C51 | H52 | 1.113718 |
| C51 | C54 | 1.534611 |
| C51 | H53 | 1.110070 |
| C54 | H56 | 1.113130 |
| C54 | H55 | 1.110201 |
| C54 | C58 | 1.534960 |
| C58 | H60 | 1.109813 |
| C58 | H59 | 1.109345 |
| C62 | C63 | 1.541110 |
| C62 | C76 | 1.541156 |
| C62 | H75 | 1.111782 |
| C63 | H65 | 1.111165 |
| C63 | H64 | 1.109674 |
| C63 | C66 | 1.534158 |
| C66 | H68 | 1.109567 |
| C66 | H67 | 1.109832 |
| C66 | C69 | 1.532245 |
| C69 | C71 | 1.532664 |
| C69 | H74 | 1.109892 |
| C69 | H70 | 1.113721 |
| C71 | H73 | 1.110178 |
| C71 | H72 | 1.113326 |
| C71 | C76 | 1.536877 |
| C76 | H78 | 1.108281 |
| C76 | H77 | 1.111392 |
| C79 | N80 | 1.174541 |
Solvation input
| CPCM Dielectric | -0.01814170Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1975.63441038 | Eh |
| Nuclear Repulsion | 5089.63855402 | Eh |
| Electronic Energy | -7065.27296440 | Eh |
| One Electron Energy | -12887.41169622 | Eh |
| Two Electron Energy | 5822.13873182 | Eh |
| Potential Energy | -3865.23921486 | Eh |
| Kinetic Energy | 1889.60480448 | Eh |
| Virial Ratio | 2.04552783 | |
| MP2 Energy | -1978.78803816 | Eh |
| Dispersion correction | -0.073273938 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.05665 | -11.05959 | 1.99706 |
| y | -138.97712 | 137.89604 | -1.08108 |
| z | -54.25267 | 54.17753 | -0.07514 |
| μ [Debye] | 5.77532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1975.63441038 | Eh |
| CPCM Dielectric | -0.0181417 | Eh |
| Nuclear Repulsion | 5089.63855402 | Eh |
| MP2 Energy | -1978.78803816 | Eh |
| Dispersion correction | -0.073273938 | Eh |
Report data
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