GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn05-c2/3m-cyjohnphos-6cn05-c2-orcasp 3m_cyjohnphos_6cn05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5518 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H41BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P27 | 2.259791 |
| Pd1 | O2 | 2.165181 |
| Pd1 | C9 | 1.980500 |
| Pd1 | O7 | 2.190012 |
| O2 | H3 | 0.976538 |
| O2 | B4 | 1.557156 |
| B4 | O5 | 1.438157 |
| B4 | O7 | 1.531707 |
| B4 | O6 | 1.432677 |
| O5 | H26 | 0.971730 |
| O6 | H25 | 0.972030 |
| O7 | H8 | 0.978744 |
| C9 | C11 | 1.433543 |
| C9 | C10 | 1.394153 |
| C10 | C14 | 1.425261 |
| C10 | H21 | 1.100514 |
| C11 | H19 | 1.100105 |
| C11 | C12 | 1.386606 |
| C12 | C13 | 1.426818 |
| C12 | H20 | 1.101706 |
| C13 | C18 | 1.419209 |
| C13 | C14 | 1.443092 |
| C14 | C15 | 1.427787 |
| C15 | H23 | 1.101256 |
| C15 | C16 | 1.382545 |
| C16 | H24 | 1.099173 |
| C16 | C17 | 1.432752 |
| C17 | C18 | 1.399078 |
| C17 | C83 | 1.433015 |
| C18 | H22 | 1.100201 |
| P27 | C28 | 1.855034 |
| P27 | C49 | 1.875797 |
| P27 | C66 | 1.876012 |
| C28 | C29 | 1.423381 |
| C28 | C47 | 1.414790 |
| C29 | C30 | 1.415234 |
| C29 | C36 | 1.489092 |
| C30 | C32 | 1.398345 |
| C30 | H31 | 1.100453 |
| C32 | H33 | 1.100405 |
| C32 | C34 | 1.402374 |
| C34 | C47 | 1.399421 |
| C34 | H35 | 1.100261 |
| C36 | C37 | 1.410655 |
| C36 | C45 | 1.413685 |
| C37 | C39 | 1.404978 |
| C37 | H38 | 1.099154 |
| C39 | H40 | 1.100657 |
| C39 | C41 | 1.402434 |
| C41 | H42 | 1.100031 |
| C41 | C43 | 1.404986 |
| C43 | H44 | 1.099775 |
| C43 | C45 | 1.403899 |
| C45 | H46 | 1.100940 |
| C47 | H48 | 1.099008 |
| C49 | C63 | 1.541048 |
| C49 | C50 | 1.541929 |
| C49 | H62 | 1.113723 |
| C50 | C51 | 1.534141 |
| C50 | H61 | 1.113757 |
| C50 | H60 | 1.111084 |
| C51 | H53 | 1.114046 |
| C51 | H52 | 1.110165 |
| C51 | C54 | 1.532876 |
| C54 | H55 | 1.110143 |
| C54 | H56 | 1.112720 |
| C54 | C57 | 1.533184 |
| C57 | C63 | 1.534906 |
| C57 | H59 | 1.109997 |
| C57 | H58 | 1.114555 |
| C63 | H65 | 1.109425 |
| C63 | H64 | 1.110435 |
| C66 | C67 | 1.537707 |
| C66 | H79 | 1.111496 |
| C66 | C80 | 1.538750 |
| C67 | H77 | 1.108886 |
| C67 | H78 | 1.111384 |
| C67 | C68 | 1.537999 |
| C68 | C71 | 1.533788 |
| C68 | H70 | 1.112994 |
| C68 | H69 | 1.110134 |
| C71 | H73 | 1.113552 |
| C71 | C74 | 1.533392 |
| C71 | H72 | 1.109864 |
| C74 | H75 | 1.112606 |
| C74 | H76 | 1.110045 |
| C74 | C80 | 1.534580 |
| C80 | H82 | 1.107862 |
| C80 | H81 | 1.112469 |
| C83 | N84 | 1.174943 |
Solvation input
| CPCM Dielectric | -0.02192186Eh |
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 | -2202.47124059 | Eh |
| Nuclear Repulsion | 6080.22235543 | Eh |
| Electronic Energy | -8282.69359601 | Eh |
| One Electron Energy | -15170.78191817 | Eh |
| Two Electron Energy | 6888.08832216 | Eh |
| Potential Energy | -4317.87939998 | Eh |
| Kinetic Energy | 2115.40815940 | Eh |
| Virial Ratio | 2.04115663 | |
| MP2 Energy | -2205.99692701 | Eh |
| Dispersion correction | -0.083453563 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.23513 | 28.13703 | 2.90190 |
| y | -106.15147 | 103.86117 | -2.29030 |
| z | -3.35692 | 4.21916 | 0.86223 |
| μ [Debye] | 9.64878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.47124059 | Eh |
| CPCM Dielectric | -0.02192186 | Eh |
| Nuclear Repulsion | 6080.22235543 | Eh |
| MP2 Energy | -2205.99692701 | Eh |
| Dispersion correction | -0.083453563 | Eh |
Report data
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