GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-01-rxt 9b-cptjohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/634 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.991737 |
| Pd1 | P28 | 2.234705 |
| Pd1 | O8 | 2.108048 |
| Pd1 | O4 | 2.147482 |
| O2 | H3 | 0.979459 |
| O4 | H6 | 0.978352 |
| O4 | B7 | 1.550260 |
| O5 | H26 | 0.971133 |
| O5 | B7 | 1.427971 |
| B7 | O8 | 1.555600 |
| B7 | C9 | 1.611158 |
| O8 | H27 | 0.983228 |
| C9 | C10 | 1.393990 |
| C9 | C11 | 1.430503 |
| C10 | C14 | 1.425346 |
| C10 | H21 | 1.102044 |
| C11 | H19 | 1.102993 |
| C11 | C12 | 1.387383 |
| C12 | C13 | 1.426309 |
| C12 | H20 | 1.102194 |
| C13 | C14 | 1.443278 |
| C13 | C18 | 1.425947 |
| C14 | C15 | 1.426656 |
| C15 | C16 | 1.387185 |
| C15 | H24 | 1.101830 |
| C16 | C17 | 1.422188 |
| C16 | H25 | 1.100834 |
| C17 | C18 | 1.387515 |
| C17 | H22 | 1.100829 |
| C18 | H23 | 1.101765 |
| P28 | C64 | 1.851672 |
| P28 | C29 | 1.850980 |
| P28 | C50 | 1.859384 |
| C29 | C30 | 1.412866 |
| C29 | C38 | 1.421511 |
| C30 | C31 | 1.400109 |
| C30 | H37 | 1.100434 |
| C31 | H32 | 1.100372 |
| C31 | C33 | 1.402436 |
| C33 | H34 | 1.100461 |
| C33 | C35 | 1.399889 |
| C35 | C38 | 1.413008 |
| C35 | H36 | 1.100586 |
| C38 | C39 | 1.493765 |
| C39 | C40 | 1.412768 |
| C39 | C48 | 1.411191 |
| C40 | C42 | 1.405804 |
| C40 | H41 | 1.099170 |
| C42 | C44 | 1.403699 |
| C42 | H43 | 1.100784 |
| C44 | H45 | 1.100357 |
| C44 | C46 | 1.406313 |
| C46 | C48 | 1.405804 |
| C46 | H47 | 1.100433 |
| C48 | H49 | 1.100853 |
| C50 | H51 | 1.112359 |
| C50 | C61 | 1.560307 |
| C50 | C52 | 1.546249 |
| C52 | H60 | 1.109633 |
| C52 | C54 | 1.534573 |
| C52 | H53 | 1.107113 |
| C54 | H55 | 1.112736 |
| C54 | H59 | 1.108067 |
| C54 | C56 | 1.535499 |
| C56 | H57 | 1.108420 |
| C56 | H58 | 1.108208 |
| C56 | C61 | 1.547242 |
| C61 | H62 | 1.108392 |
| C61 | H63 | 1.106788 |
| C64 | H65 | 1.111694 |
| C64 | C66 | 1.548957 |
| C64 | C75 | 1.564566 |
| C66 | H74 | 1.107805 |
| C66 | H67 | 1.107894 |
| C66 | C68 | 1.535797 |
| C68 | H73 | 1.108831 |
| C68 | H69 | 1.113161 |
| C68 | C70 | 1.535442 |
| C70 | H72 | 1.107791 |
| C70 | C75 | 1.543840 |
| C70 | H71 | 1.108549 |
| C75 | H77 | 1.108142 |
| C75 | H76 | 1.108733 |
Solvation input
| CPCM Dielectric | -0.01600762Eh |
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 | -2032.05573012 | Eh |
| Nuclear Repulsion | 5387.75536470 | Eh |
| Electronic Energy | -7419.81109482 | Eh |
| One Electron Energy | -13562.10343496 | Eh |
| Two Electron Energy | 6142.29234013 | Eh |
| Potential Energy | -3977.77905291 | Eh |
| Kinetic Energy | 1945.72332279 | Eh |
| Virial Ratio | 2.04437034 | |
| MP2 Energy | -2035.27025605 | Eh |
| Dispersion correction | -0.077113275 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.50382 | 31.30433 | 1.80050 |
| y | -52.34764 | 51.48875 | -0.85889 |
| z | 73.26730 | -71.78753 | 1.47977 |
| μ [Debye] | 6.31329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.05573012 | Eh |
| CPCM Dielectric | -0.01600762 | Eh |
| Nuclear Repulsion | 5387.7553647 | Eh |
| MP2 Energy | -2035.27025605 | Eh |
| Dispersion correction | -0.077113275 | Eh |
Report data
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