GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-04-ts-c1-c2/3n-cymephos-04-ts-c1-c2-orcasp 3n-cymephos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4200 |
| 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 | O4 | 2.129387 |
| Pd1 | C9 | 2.190521 |
| Pd1 | O2 | 2.016108 |
| Pd1 | P28 | 2.247740 |
| O2 | H3 | 0.979491 |
| O4 | B7 | 1.522757 |
| O4 | H6 | 0.978517 |
| O5 | B7 | 1.430871 |
| O5 | H26 | 0.972832 |
| B7 | O8 | 1.423438 |
| B7 | C9 | 1.816069 |
| O8 | H27 | 0.971478 |
| C9 | C11 | 1.443684 |
| C9 | C10 | 1.401795 |
| C10 | C14 | 1.423075 |
| C10 | H21 | 1.102167 |
| C11 | H19 | 1.102907 |
| C11 | C12 | 1.382180 |
| C12 | H20 | 1.101794 |
| C12 | C13 | 1.430521 |
| C13 | C14 | 1.443820 |
| C13 | C18 | 1.423474 |
| C14 | C15 | 1.426082 |
| C15 | H24 | 1.100291 |
| C15 | C16 | 1.387615 |
| C16 | C17 | 1.421013 |
| C16 | H25 | 1.100684 |
| C17 | C18 | 1.389657 |
| C17 | H22 | 1.100762 |
| C18 | H23 | 1.101427 |
| P28 | C63 | 1.862964 |
| P28 | C29 | 1.867504 |
| P28 | C46 | 1.869601 |
| C29 | H42 | 1.112009 |
| C29 | C30 | 1.539434 |
| C29 | C43 | 1.537347 |
| C30 | H40 | 1.105896 |
| C30 | H41 | 1.112157 |
| C30 | C31 | 1.535114 |
| C31 | H32 | 1.110510 |
| C31 | C34 | 1.533856 |
| C31 | H33 | 1.112365 |
| C34 | H36 | 1.113962 |
| C34 | H35 | 1.110501 |
| C34 | C37 | 1.534108 |
| C37 | H38 | 1.112553 |
| C37 | H39 | 1.110651 |
| C37 | C43 | 1.535847 |
| C43 | H45 | 1.105948 |
| C43 | H44 | 1.110667 |
| C46 | C60 | 1.543307 |
| C46 | H59 | 1.114606 |
| C46 | C47 | 1.540501 |
| C47 | C48 | 1.536062 |
| C47 | H58 | 1.110955 |
| C47 | H57 | 1.108093 |
| C48 | H49 | 1.110297 |
| C48 | H50 | 1.113828 |
| C48 | C51 | 1.533730 |
| C51 | C54 | 1.534095 |
| C51 | H52 | 1.110282 |
| C51 | H53 | 1.113455 |
| C54 | H55 | 1.112541 |
| C54 | H56 | 1.110268 |
| C54 | C60 | 1.534348 |
| C60 | H61 | 1.109568 |
| C60 | H62 | 1.108856 |
| C63 | C64 | 1.411999 |
| C63 | C72 | 1.428535 |
| C64 | C65 | 1.401348 |
| C64 | H71 | 1.096594 |
| C65 | H66 | 1.099948 |
| C65 | C67 | 1.400138 |
| C67 | H68 | 1.100545 |
| C67 | C69 | 1.400452 |
| C69 | H70 | 1.100285 |
| C69 | C72 | 1.411302 |
| C72 | C73 | 1.493396 |
| C73 | C85 | 1.411191 |
| C73 | C74 | 1.423077 |
| C74 | C75 | 1.511173 |
| C74 | C79 | 1.409993 |
| C75 | H77 | 1.105810 |
| C75 | H78 | 1.107743 |
| C75 | H76 | 1.111331 |
| C79 | C81 | 1.402249 |
| C79 | H80 | 1.101997 |
| C81 | C82 | 1.400770 |
| C81 | H84 | 1.100679 |
| C82 | H83 | 1.099239 |
| C82 | C85 | 1.400167 |
| C85 | H86 | 1.101673 |
Solvation input
| CPCM Dielectric | -0.01712833Eh |
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 | -2149.57230845 | Eh |
| Nuclear Repulsion | 6165.99266439 | Eh |
| Electronic Energy | -8315.56497284 | Eh |
| One Electron Energy | -15273.71668795 | Eh |
| Two Electron Energy | 6958.15171511 | Eh |
| Potential Energy | -4212.33917136 | Eh |
| Kinetic Energy | 2062.76686291 | Eh |
| Virial Ratio | 2.04208204 | |
| MP2 Energy | -2153.04249033 | Eh |
| Dispersion correction | -0.086881887 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.25341 | 56.25336 | -0.00005 |
| y | 93.43442 | -91.71107 | 1.72335 |
| z | 108.13879 | -105.56689 | 2.57190 |
| μ [Debye] | 7.86916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.57230845 | Eh |
| CPCM Dielectric | -0.01712833 | Eh |
| Nuclear Repulsion | 6165.99266439 | Eh |
| MP2 Energy | -2153.04249033 | Eh |
| Dispersion correction | -0.086881887 | Eh |
Report data
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