GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-12-ts-rxt-t1 3e-cymephos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1262 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.977146 |
| Pd1 | O4 | 2.077793 |
| Pd1 | P28 | 2.226440 |
| O2 | H3 | 0.978473 |
| O4 | B7 | 1.590821 |
| O4 | H6 | 0.980522 |
| O5 | H26 | 0.973625 |
| O5 | B7 | 1.427545 |
| B7 | O8 | 1.484454 |
| B7 | C9 | 1.625366 |
| O8 | H27 | 0.973471 |
| C9 | C11 | 1.429155 |
| C9 | C10 | 1.395188 |
| C10 | C14 | 1.426252 |
| C10 | H21 | 1.111738 |
| C11 | C12 | 1.387504 |
| C11 | H19 | 1.101541 |
| C12 | H20 | 1.102526 |
| C12 | C13 | 1.428111 |
| C13 | C18 | 1.425773 |
| C13 | C14 | 1.442534 |
| C14 | C15 | 1.425383 |
| C15 | C16 | 1.388105 |
| C15 | H24 | 1.101964 |
| C16 | H25 | 1.100894 |
| C16 | C17 | 1.421956 |
| C17 | H22 | 1.100769 |
| C17 | C18 | 1.388356 |
| C18 | H23 | 1.101822 |
| P28 | C46 | 1.869142 |
| P28 | C63 | 1.850602 |
| P28 | C29 | 1.869287 |
| C29 | C30 | 1.540520 |
| C29 | H42 | 1.114074 |
| C29 | C43 | 1.542158 |
| C30 | H40 | 1.110072 |
| C30 | H41 | 1.110049 |
| C30 | C31 | 1.534602 |
| C31 | H32 | 1.110302 |
| C31 | C34 | 1.533346 |
| C31 | H33 | 1.114244 |
| C34 | H36 | 1.112797 |
| C34 | C37 | 1.532972 |
| C34 | H35 | 1.110145 |
| C37 | H38 | 1.114165 |
| C37 | H39 | 1.109853 |
| C37 | C43 | 1.534317 |
| C43 | H44 | 1.112615 |
| C43 | H45 | 1.109982 |
| C46 | H59 | 1.113560 |
| C46 | C60 | 1.536288 |
| C46 | C47 | 1.538207 |
| C47 | C48 | 1.534874 |
| C47 | H58 | 1.113334 |
| C47 | H57 | 1.109172 |
| C48 | H49 | 1.110121 |
| C48 | C51 | 1.533114 |
| C48 | H50 | 1.112704 |
| C51 | H52 | 1.109985 |
| C51 | H53 | 1.113547 |
| C51 | C54 | 1.533179 |
| C54 | H55 | 1.112656 |
| C54 | H56 | 1.110186 |
| C54 | C60 | 1.537620 |
| C60 | H62 | 1.109237 |
| C60 | H61 | 1.111748 |
| C63 | C72 | 1.420634 |
| C63 | C64 | 1.416489 |
| C64 | H71 | 1.098780 |
| C64 | C65 | 1.399265 |
| C65 | H66 | 1.100304 |
| C65 | C67 | 1.402645 |
| C67 | H68 | 1.100480 |
| C67 | C69 | 1.398446 |
| C69 | H70 | 1.100627 |
| C69 | C72 | 1.414304 |
| C72 | C73 | 1.493567 |
| C73 | C74 | 1.423315 |
| C73 | C85 | 1.408129 |
| C74 | C79 | 1.410979 |
| C74 | C75 | 1.511354 |
| C75 | H76 | 1.108393 |
| C75 | H77 | 1.106914 |
| C75 | H78 | 1.109714 |
| C79 | C81 | 1.402363 |
| C79 | H80 | 1.101168 |
| C81 | H84 | 1.098481 |
| C81 | C82 | 1.400011 |
| C82 | C85 | 1.402366 |
| C82 | H83 | 1.100033 |
| C85 | H86 | 1.098886 |
Solvation input
| CPCM Dielectric | -0.01805256Eh |
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 | -2149.58184305 | Eh |
| Nuclear Repulsion | 6042.35944674 | Eh |
| Electronic Energy | -8191.94128979 | Eh |
| One Electron Energy | -15026.03171232 | Eh |
| Two Electron Energy | 6834.09042253 | Eh |
| Potential Energy | -4212.38764400 | Eh |
| Kinetic Energy | 2062.80580095 | Eh |
| Virial Ratio | 2.04206700 | |
| MP2 Energy | -2153.04060133 | Eh |
| Dispersion correction | -0.084610075 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.44517 | 42.71819 | -2.72698 |
| y | -0.80024 | 1.79072 | 0.99048 |
| z | -57.42255 | 55.11739 | -2.30516 |
| μ [Debye] | 9.41881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.58184305 | Eh |
| CPCM Dielectric | -0.01805256 | Eh |
| Nuclear Repulsion | 6042.35944674 | Eh |
| MP2 Energy | -2153.04060133 | Eh |
| Dispersion correction | -0.084610075 | Eh |
Report data
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