GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn09-c3/3m-cyjohnphos-6cn09-c3-orcasp 3m_cyjohnphos_6cn09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5510 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H40NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.974017 |
| Pd1 | O4 | 2.059420 |
| Pd1 | P23 | 2.279569 |
| Pd1 | O2 | 2.257828 |
| O2 | H3 | 0.981712 |
| O2 | H6 | 1.040749 |
| O4 | H5 | 0.975883 |
| C7 | C9 | 1.433189 |
| C7 | C8 | 1.394317 |
| C8 | C12 | 1.424304 |
| C8 | H19 | 1.100414 |
| C9 | C10 | 1.387430 |
| C9 | H17 | 1.099967 |
| C10 | H18 | 1.101804 |
| C10 | C11 | 1.426020 |
| C11 | C16 | 1.419217 |
| C11 | C12 | 1.443593 |
| C12 | C13 | 1.428180 |
| C13 | H21 | 1.101093 |
| C13 | C14 | 1.382175 |
| C14 | C15 | 1.433078 |
| C14 | H22 | 1.099268 |
| C15 | C16 | 1.399041 |
| C15 | C79 | 1.432943 |
| C16 | H20 | 1.100198 |
| P23 | C45 | 1.873345 |
| P23 | C24 | 1.860602 |
| P23 | C62 | 1.876402 |
| C24 | C33 | 1.423633 |
| C24 | C25 | 1.415075 |
| C25 | H26 | 1.098475 |
| C25 | C27 | 1.399581 |
| C27 | H28 | 1.100299 |
| C27 | C29 | 1.402090 |
| C29 | H32 | 1.100435 |
| C29 | C30 | 1.398063 |
| C30 | C33 | 1.415819 |
| C30 | H31 | 1.100447 |
| C33 | C34 | 1.488717 |
| C34 | C43 | 1.414125 |
| C34 | C35 | 1.411740 |
| C35 | C37 | 1.404072 |
| C35 | H36 | 1.098793 |
| C37 | C39 | 1.401307 |
| C37 | H38 | 1.099799 |
| C39 | H40 | 1.099572 |
| C39 | C41 | 1.404931 |
| C41 | C43 | 1.405030 |
| C41 | H42 | 1.100663 |
| C43 | H44 | 1.101081 |
| C45 | C46 | 1.539253 |
| C45 | C59 | 1.539885 |
| C45 | H58 | 1.113062 |
| C46 | C47 | 1.534658 |
| C46 | H57 | 1.113897 |
| C46 | H56 | 1.110431 |
| C47 | H48 | 1.110145 |
| C47 | H49 | 1.113664 |
| C47 | C50 | 1.533207 |
| C50 | H52 | 1.112998 |
| C50 | H51 | 1.110123 |
| C50 | C53 | 1.533497 |
| C53 | H55 | 1.110066 |
| C53 | C59 | 1.534896 |
| C53 | H54 | 1.113959 |
| C59 | H61 | 1.109603 |
| C59 | H60 | 1.111590 |
| C62 | H75 | 1.111871 |
| C62 | C63 | 1.537082 |
| C62 | C76 | 1.538835 |
| C63 | H74 | 1.111128 |
| C63 | C64 | 1.538331 |
| C63 | H73 | 1.109467 |
| C64 | H66 | 1.113046 |
| C64 | C67 | 1.533948 |
| C64 | H65 | 1.110256 |
| C67 | H69 | 1.113570 |
| C67 | C70 | 1.533365 |
| C67 | H68 | 1.109963 |
| C70 | H71 | 1.112619 |
| C70 | H72 | 1.110037 |
| C70 | C76 | 1.534726 |
| C76 | H77 | 1.112865 |
| C76 | H78 | 1.107672 |
| C79 | N80 | 1.174792 |
Solvation input
| CPCM Dielectric | -0.02062177Eh |
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 | -2026.78868419 | Eh |
| Nuclear Repulsion | 5371.27753610 | Eh |
| Electronic Energy | -7398.06622030 | Eh |
| One Electron Energy | -13512.67498818 | Eh |
| Two Electron Energy | 6114.60876788 | Eh |
| Potential Energy | -3967.01352886 | Eh |
| Kinetic Energy | 1940.22484467 | Eh |
| Virial Ratio | 2.04461536 | |
| MP2 Energy | -2030.0662298 | Eh |
| Dispersion correction | -0.079082625 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.16520 | 23.28251 | 4.11730 |
| y | 99.31183 | -97.81274 | 1.49909 |
| z | -70.28268 | 69.11250 | -1.17018 |
| μ [Debye] | 11.52777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2026.78868419 | Eh |
| CPCM Dielectric | -0.02062177 | Eh |
| Nuclear Repulsion | 5371.2775361 | Eh |
| MP2 Energy | -2030.0662298 | Eh |
| Dispersion correction | -0.079082625 | Eh |
Report data
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