GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-07-ts-c2-c3/3l-phdavephos-07-ts-c2-c3-orcasp 3l-phdavephos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4356 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.231186 |
| Pd1 | O7 | 2.179940 |
| Pd1 | C17 | 1.970971 |
| O2 | H3 | 0.973702 |
| O2 | B4 | 1.506170 |
| B4 | O7 | 1.540704 |
| B4 | O6 | 1.464262 |
| B4 | O5 | 1.437722 |
| O5 | H29 | 0.972165 |
| O6 | H30 | 0.974274 |
| O7 | H8 | 0.975933 |
| O9 | H11 | 1.005957 |
| O9 | H10 | 0.976729 |
| H12 | C14 | 1.100745 |
| H13 | C15 | 1.102339 |
| C14 | C15 | 1.388756 |
| C14 | C17 | 1.428229 |
| C15 | C18 | 1.425759 |
| H16 | C19 | 1.101803 |
| C17 | C20 | 1.390992 |
| C18 | C19 | 1.425876 |
| C18 | C21 | 1.443349 |
| C19 | C22 | 1.387648 |
| C20 | H24 | 1.101943 |
| C20 | C21 | 1.426291 |
| C21 | C25 | 1.426555 |
| C22 | H23 | 1.100733 |
| C22 | C26 | 1.422204 |
| C25 | C26 | 1.386934 |
| C25 | H27 | 1.101477 |
| C26 | H28 | 1.100982 |
| P31 | C54 | 1.857878 |
| P31 | C32 | 1.834998 |
| P31 | C43 | 1.828048 |
| C32 | C33 | 1.413223 |
| C32 | C41 | 1.407215 |
| C33 | H34 | 1.102526 |
| C33 | C35 | 1.401083 |
| C35 | H36 | 1.100448 |
| C35 | C37 | 1.404400 |
| C37 | H38 | 1.100696 |
| C37 | C39 | 1.402913 |
| C39 | H40 | 1.100297 |
| C39 | C41 | 1.402396 |
| C41 | H42 | 1.097877 |
| C43 | C44 | 1.410568 |
| C43 | C52 | 1.409212 |
| C44 | H45 | 1.099081 |
| C44 | C46 | 1.402387 |
| C46 | H47 | 1.100018 |
| C46 | C48 | 1.402968 |
| C48 | H49 | 1.100056 |
| C48 | C50 | 1.404522 |
| C50 | H51 | 1.100893 |
| C50 | C52 | 1.402120 |
| C52 | H53 | 1.099937 |
| C54 | C63 | 1.421842 |
| C54 | C55 | 1.415395 |
| C55 | C56 | 1.400249 |
| C55 | H62 | 1.103406 |
| C56 | H57 | 1.100006 |
| C56 | C58 | 1.402821 |
| C58 | C60 | 1.400139 |
| C58 | H59 | 1.100569 |
| C60 | C63 | 1.416194 |
| C60 | H61 | 1.100863 |
| C63 | C64 | 1.493660 |
| C64 | C73 | 1.428674 |
| C64 | C65 | 1.408116 |
| C65 | C67 | 1.400947 |
| C65 | H66 | 1.100625 |
| C67 | H68 | 1.099467 |
| C67 | C69 | 1.400960 |
| C69 | C71 | 1.399712 |
| C69 | H70 | 1.100947 |
| C71 | C73 | 1.416596 |
| C71 | H72 | 1.098012 |
| C73 | N74 | 1.410134 |
| N74 | C79 | 1.449154 |
| N74 | C75 | 1.455004 |
| C75 | H78 | 1.118903 |
| C75 | H77 | 1.109461 |
| C75 | H76 | 1.103549 |
| C79 | H82 | 1.119586 |
| C79 | H80 | 1.106949 |
| C79 | H81 | 1.108367 |
Solvation input
| CPCM Dielectric | -0.02136786Eh |
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 | -2313.13065948 | Eh |
| Nuclear Repulsion | 6510.38412203 | Eh |
| Electronic Energy | -8823.51478151 | Eh |
| One Electron Energy | -16186.04024867 | Eh |
| Two Electron Energy | 7362.52546717 | Eh |
| Potential Energy | -4538.97217609 | Eh |
| Kinetic Energy | 2225.84151661 | Eh |
| Virial Ratio | 2.03921624 | |
| MP2 Energy | -2316.80088789 | Eh |
| Dispersion correction | -0.088262716 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.76796 | -58.17960 | 0.58836 |
| y | 144.89317 | -142.11945 | 2.77372 |
| z | 29.84115 | -28.57299 | 1.26816 |
| μ [Debye] | 7.89510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.13065948 | Eh |
| CPCM Dielectric | -0.02136786 | Eh |
| Nuclear Repulsion | 6510.38412203 | Eh |
| MP2 Energy | -2316.80088789 | Eh |
| Dispersion correction | -0.088262716 | Eh |
Report data
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