GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn08-c3-boh3/3e-pcy3-6cn08-c3-boh3-orcasp 3e_pcy3_6cn08_c3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5810 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P30 | 2.256415 |
| Pd1 | O7 | 2.151232 |
| Pd1 | C17 | 1.971386 |
| Pd1 | O9 | 2.167492 |
| O2 | H3 | 0.972691 |
| O2 | B4 | 1.460875 |
| B4 | O7 | 1.537848 |
| B4 | O6 | 1.501976 |
| B4 | O5 | 1.442601 |
| O5 | H28 | 0.971130 |
| O6 | H29 | 0.974617 |
| O7 | H8 | 0.972686 |
| O9 | H11 | 1.050054 |
| O9 | H10 | 0.975942 |
| H12 | C14 | 1.101036 |
| H13 | C15 | 1.101699 |
| C14 | C15 | 1.387043 |
| C14 | C17 | 1.432277 |
| C15 | C18 | 1.427066 |
| H16 | C19 | 1.100201 |
| C17 | C20 | 1.396379 |
| C18 | C19 | 1.419441 |
| C18 | C21 | 1.443601 |
| C19 | C22 | 1.398925 |
| C20 | H23 | 1.101758 |
| C20 | C21 | 1.425796 |
| C21 | C24 | 1.427792 |
| C22 | C25 | 1.432770 |
| C22 | C82 | 1.433034 |
| C24 | H26 | 1.101180 |
| C24 | C25 | 1.382687 |
| C25 | H27 | 1.099190 |
| P30 | C31 | 1.867162 |
| P30 | C48 | 1.872183 |
| P30 | C65 | 1.872043 |
| C31 | H44 | 1.114480 |
| C31 | C45 | 1.538321 |
| C31 | C32 | 1.541269 |
| C32 | H43 | 1.109870 |
| C32 | H42 | 1.110725 |
| C32 | C33 | 1.534707 |
| C33 | H34 | 1.109854 |
| C33 | H35 | 1.113432 |
| C33 | C36 | 1.534493 |
| C36 | H37 | 1.109945 |
| C36 | C39 | 1.534039 |
| C36 | H38 | 1.113576 |
| C39 | C45 | 1.536572 |
| C39 | H41 | 1.110136 |
| C39 | H40 | 1.113353 |
| C45 | H46 | 1.111491 |
| C45 | H47 | 1.109930 |
| C48 | C49 | 1.539717 |
| C48 | C61 | 1.539438 |
| C48 | H64 | 1.112138 |
| C49 | C52 | 1.533937 |
| C49 | H51 | 1.107478 |
| C49 | H50 | 1.112174 |
| C52 | H53 | 1.110065 |
| C52 | H60 | 1.112840 |
| C52 | C54 | 1.533448 |
| C54 | C57 | 1.533677 |
| C54 | H56 | 1.109927 |
| C54 | H55 | 1.113681 |
| C57 | H58 | 1.110193 |
| C57 | C61 | 1.538327 |
| C57 | H59 | 1.113165 |
| C61 | H63 | 1.108452 |
| C61 | H62 | 1.111259 |
| C65 | C79 | 1.542905 |
| C65 | C66 | 1.539677 |
| C65 | H78 | 1.113331 |
| C66 | C69 | 1.535851 |
| C66 | H68 | 1.107400 |
| C66 | H67 | 1.109928 |
| C69 | C72 | 1.532621 |
| C69 | H70 | 1.110233 |
| C69 | H71 | 1.114175 |
| C72 | H73 | 1.111470 |
| C72 | C74 | 1.532694 |
| C72 | H77 | 1.110116 |
| C74 | H76 | 1.110311 |
| C74 | C79 | 1.534241 |
| C74 | H75 | 1.114211 |
| C79 | H80 | 1.112079 |
| C79 | H81 | 1.111022 |
| C82 | N83 | 1.174930 |
Solvation input
| CPCM Dielectric | -0.01774077Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2051.96409788 | Eh |
| Nuclear Repulsion | 5280.27070765 | Eh |
| Electronic Energy | -7332.23480553 | Eh |
| One Electron Energy | -13373.82863946 | Eh |
| Two Electron Energy | 6041.59383393 | Eh |
| Potential Energy | -4017.68856984 | Eh |
| Kinetic Energy | 1965.72447196 | Eh |
| Virial Ratio | 2.04387168 | |
| MP2 Energy | -2055.23387723 | Eh |
| Dispersion correction | -0.073809695 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.50827 | -1.70461 | -2.21288 |
| y | 84.09265 | -81.61403 | 2.47862 |
| z | -101.76584 | 101.69351 | -0.07233 |
| μ [Debye] | 8.44765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2051.96409788 | Eh |
| CPCM Dielectric | -0.01774077 | Eh |
| Nuclear Repulsion | 5280.27070765 | Eh |
| MP2 Energy | -2055.23387723 | Eh |
| Dispersion correction | -0.073809695 | Eh |
Report data
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