GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-03-c1 3d-cyjohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1369 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.298326 |
| Pd1 | O4 | 2.127664 |
| Pd1 | O2 | 1.993565 |
| Pd1 | P28 | 2.279494 |
| O2 | H3 | 0.979457 |
| O4 | B7 | 1.584081 |
| O4 | H6 | 0.981473 |
| O5 | H26 | 0.973176 |
| O5 | B7 | 1.446545 |
| B7 | C9 | 1.658925 |
| B7 | O8 | 1.437869 |
| O8 | H27 | 0.971392 |
| C9 | C11 | 1.444135 |
| C9 | C10 | 1.414394 |
| C10 | H21 | 1.100360 |
| C10 | C14 | 1.443861 |
| C11 | C12 | 1.377904 |
| C11 | H19 | 1.101032 |
| C12 | H20 | 1.102137 |
| C12 | C13 | 1.435519 |
| C13 | C14 | 1.437842 |
| C13 | C18 | 1.421235 |
| C14 | C15 | 1.418456 |
| C15 | H24 | 1.100072 |
| C15 | C16 | 1.392729 |
| C16 | H25 | 1.100664 |
| C16 | C17 | 1.415880 |
| C17 | H22 | 1.100636 |
| C17 | C18 | 1.392661 |
| C18 | H23 | 1.101403 |
| P28 | C50 | 1.868826 |
| P28 | C29 | 1.852739 |
| P28 | C67 | 1.870515 |
| C29 | C48 | 1.411256 |
| C29 | C30 | 1.426101 |
| C30 | C31 | 1.410833 |
| C30 | C37 | 1.496435 |
| C31 | H32 | 1.100500 |
| C31 | C33 | 1.402061 |
| C33 | H34 | 1.100467 |
| C33 | C35 | 1.400172 |
| C35 | C48 | 1.401682 |
| C35 | H36 | 1.100364 |
| C37 | C46 | 1.411613 |
| C37 | C38 | 1.410380 |
| C38 | C40 | 1.401754 |
| C38 | H39 | 1.099774 |
| C40 | C42 | 1.403128 |
| C40 | H41 | 1.100429 |
| C42 | H43 | 1.100739 |
| C42 | C44 | 1.403583 |
| C44 | C46 | 1.403525 |
| C44 | H45 | 1.100633 |
| C46 | H47 | 1.098813 |
| C48 | H49 | 1.096252 |
| C50 | H66 | 1.111026 |
| C50 | C51 | 1.540462 |
| C50 | C63 | 1.538204 |
| C51 | C54 | 1.535249 |
| C51 | H52 | 1.106430 |
| C51 | H53 | 1.111327 |
| C54 | H55 | 1.110312 |
| C54 | H62 | 1.112425 |
| C54 | C56 | 1.533570 |
| C56 | C58 | 1.533877 |
| C56 | H61 | 1.110387 |
| C56 | H57 | 1.113941 |
| C58 | H59 | 1.110454 |
| C58 | H60 | 1.113670 |
| C58 | C63 | 1.536902 |
| C63 | H65 | 1.109335 |
| C63 | H64 | 1.111021 |
| C67 | C68 | 1.545466 |
| C67 | H80 | 1.112638 |
| C67 | C81 | 1.542660 |
| C68 | H69 | 1.108032 |
| C68 | C71 | 1.533964 |
| C68 | H70 | 1.110101 |
| C71 | H73 | 1.111219 |
| C71 | H72 | 1.110103 |
| C71 | C74 | 1.533134 |
| C74 | C76 | 1.533183 |
| C74 | H75 | 1.110241 |
| C74 | H79 | 1.113483 |
| C76 | H77 | 1.113396 |
| C76 | H78 | 1.110332 |
| C76 | C81 | 1.536411 |
| C81 | H83 | 1.109769 |
| C81 | H82 | 1.107607 |
Solvation input
| CPCM Dielectric | -0.01642687Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2110.39771224 | Eh |
| Nuclear Repulsion | 5982.70188905 | Eh |
| Electronic Energy | -8093.09960129 | Eh |
| One Electron Energy | -14854.58028541 | Eh |
| Two Electron Energy | 6761.48068412 | Eh |
| Potential Energy | -4134.17876592 | Eh |
| Kinetic Energy | 2023.78105367 | Eh |
| Virial Ratio | 2.04279942 | |
| MP2 Energy | -2113.7889929 | Eh |
| Dispersion correction | -0.085743168 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.07331 | -27.26438 | 0.80893 |
| y | 41.04347 | -40.14244 | 0.90103 |
| z | -120.04105 | 117.01283 | -3.02823 |
| μ [Debye] | 8.28968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.39771224 | Eh |
| CPCM Dielectric | -0.01642687 | Eh |
| Nuclear Repulsion | 5982.70188905 | Eh |
| MP2 Energy | -2113.7889929 | Eh |
| Dispersion correction | -0.085743168 | Eh |
Report data
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