GENERAL INFO
| Title: | /3e-cymephos/3e-cymephos-15-t2 3e-cymephos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1257 |
| 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 | 1.983233 |
| Pd1 | C9 | 2.020643 |
| Pd1 | O4 | 2.181020 |
| Pd1 | P28 | 2.418316 |
| O2 | H3 | 0.977096 |
| O4 | H6 | 0.985914 |
| O4 | B7 | 1.392585 |
| O5 | B7 | 1.371412 |
| O5 | H27 | 0.973510 |
| B7 | O8 | 1.363347 |
| O8 | H26 | 0.985727 |
| C9 | C10 | 1.394833 |
| C9 | C11 | 1.431647 |
| C10 | C14 | 1.426687 |
| C10 | H21 | 1.101941 |
| C11 | H19 | 1.102124 |
| C11 | C12 | 1.389439 |
| C12 | C13 | 1.424705 |
| C12 | H20 | 1.102415 |
| C13 | C14 | 1.443493 |
| C13 | C18 | 1.426026 |
| C14 | C15 | 1.427186 |
| C15 | C16 | 1.386863 |
| C15 | H24 | 1.102071 |
| C16 | C17 | 1.422350 |
| C16 | H25 | 1.100968 |
| C17 | C18 | 1.387266 |
| C17 | H22 | 1.100719 |
| C18 | H23 | 1.101721 |
| P28 | C29 | 1.871114 |
| P28 | C46 | 1.875728 |
| P28 | C63 | 1.861253 |
| C29 | H42 | 1.113728 |
| C29 | C43 | 1.534319 |
| C29 | C30 | 1.538834 |
| C30 | H40 | 1.108076 |
| C30 | C31 | 1.535093 |
| C30 | H41 | 1.114418 |
| C31 | H32 | 1.110468 |
| C31 | H33 | 1.112383 |
| C31 | C34 | 1.533139 |
| C34 | H36 | 1.113884 |
| C34 | H35 | 1.110446 |
| C34 | C37 | 1.533554 |
| C37 | C43 | 1.537264 |
| C37 | H39 | 1.110612 |
| C37 | H38 | 1.112932 |
| C43 | H45 | 1.110373 |
| C43 | H44 | 1.111848 |
| C46 | C47 | 1.539525 |
| C46 | H59 | 1.113133 |
| C46 | C60 | 1.540909 |
| C47 | C48 | 1.533762 |
| C47 | H57 | 1.110170 |
| C47 | H58 | 1.109823 |
| C48 | H49 | 1.110374 |
| C48 | H50 | 1.113759 |
| C48 | C51 | 1.533417 |
| C51 | H53 | 1.113257 |
| C51 | H52 | 1.110208 |
| C51 | C54 | 1.533465 |
| C54 | H55 | 1.113888 |
| C54 | C60 | 1.534619 |
| C54 | H56 | 1.110189 |
| C60 | H62 | 1.109337 |
| C60 | H61 | 1.113929 |
| C63 | C72 | 1.423225 |
| C63 | C64 | 1.415280 |
| C64 | H71 | 1.098562 |
| C64 | C65 | 1.399835 |
| C65 | H66 | 1.100516 |
| C65 | C67 | 1.402477 |
| C67 | H68 | 1.100506 |
| C67 | C69 | 1.398362 |
| C69 | H70 | 1.100609 |
| C69 | C72 | 1.414523 |
| C72 | C73 | 1.493843 |
| C73 | C85 | 1.409158 |
| C73 | C74 | 1.426808 |
| C74 | C75 | 1.511833 |
| C74 | C79 | 1.413924 |
| C75 | H77 | 1.107450 |
| C75 | H76 | 1.107228 |
| C75 | H78 | 1.109925 |
| C79 | C81 | 1.404586 |
| C79 | H80 | 1.101520 |
| C81 | H84 | 1.100226 |
| C81 | C82 | 1.400869 |
| C82 | C85 | 1.402819 |
| C82 | H83 | 1.099538 |
| C85 | H86 | 1.097964 |
Solvation input
| CPCM Dielectric | -0.01728577Eh |
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 | -2149.61491257 | Eh |
| Nuclear Repulsion | 5927.85176448 | Eh |
| Electronic Energy | -8077.46667705 | Eh |
| One Electron Energy | -14797.28399561 | Eh |
| Two Electron Energy | 6719.81731856 | Eh |
| Potential Energy | -4212.37990713 | Eh |
| Kinetic Energy | 2062.76499456 | Eh |
| Virial Ratio | 2.04210364 | |
| MP2 Energy | -2153.07050017 | Eh |
| Dispersion correction | -0.081696376 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.38105 | -59.51720 | 1.86385 |
| y | 34.53029 | -32.36287 | 2.16742 |
| z | 3.88186 | -4.20309 | -0.32123 |
| μ [Debye] | 7.31173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.61491257 | Eh |
| CPCM Dielectric | -0.01728577 | Eh |
| Nuclear Repulsion | 5927.85176448 | Eh |
| MP2 Energy | -2153.07050017 | Eh |
| Dispersion correction | -0.081696376 | Eh |
Report data
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