GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn04-ts-c1-c2/3m-cyjohnphos-6cn04-ts-c1-c2-orcasp 3m_cyjohnphos_6cn04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5520 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H41BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.131294 |
| Pd1 | C9 | 2.200384 |
| Pd1 | O2 | 2.011251 |
| Pd1 | P27 | 2.249088 |
| O2 | H3 | 0.979540 |
| O4 | B7 | 1.521180 |
| O4 | H6 | 0.978433 |
| O5 | H25 | 0.972944 |
| O5 | B7 | 1.431094 |
| B7 | O8 | 1.423973 |
| B7 | C9 | 1.810867 |
| O8 | H26 | 0.971671 |
| C9 | C10 | 1.401836 |
| C9 | C11 | 1.443205 |
| C10 | H21 | 1.101771 |
| C10 | C14 | 1.422067 |
| C11 | C12 | 1.381611 |
| C11 | H19 | 1.102667 |
| C12 | H20 | 1.101323 |
| C12 | C13 | 1.431160 |
| C13 | C14 | 1.443577 |
| C13 | C18 | 1.418359 |
| C14 | C15 | 1.426390 |
| C15 | H23 | 1.099979 |
| C15 | C16 | 1.383395 |
| C16 | H24 | 1.099109 |
| C16 | C17 | 1.431673 |
| C17 | C83 | 1.433484 |
| C17 | C18 | 1.400701 |
| C18 | H22 | 1.100084 |
| P27 | C49 | 1.869020 |
| P27 | C28 | 1.856316 |
| P27 | C66 | 1.868750 |
| C28 | C29 | 1.426448 |
| C28 | C47 | 1.411064 |
| C29 | C36 | 1.492218 |
| C29 | C30 | 1.410806 |
| C30 | C32 | 1.401398 |
| C30 | H31 | 1.100552 |
| C32 | H33 | 1.100485 |
| C32 | C34 | 1.400413 |
| C34 | H35 | 1.100151 |
| C34 | C47 | 1.401946 |
| C36 | C37 | 1.411979 |
| C36 | C45 | 1.410280 |
| C37 | C39 | 1.402273 |
| C37 | H38 | 1.100841 |
| C39 | H40 | 1.100784 |
| C39 | C41 | 1.404880 |
| C41 | H42 | 1.100552 |
| C41 | C43 | 1.401805 |
| C43 | H44 | 1.100031 |
| C43 | C45 | 1.402843 |
| C45 | H46 | 1.101337 |
| C47 | H48 | 1.096990 |
| C49 | C50 | 1.539919 |
| C49 | H65 | 1.111734 |
| C49 | C62 | 1.539092 |
| C50 | C53 | 1.534909 |
| C50 | H51 | 1.106049 |
| C50 | H52 | 1.111945 |
| C53 | H61 | 1.112363 |
| C53 | H54 | 1.110410 |
| C53 | C55 | 1.533342 |
| C55 | H60 | 1.110374 |
| C55 | H56 | 1.113919 |
| C55 | C57 | 1.533723 |
| C57 | C62 | 1.536460 |
| C57 | H58 | 1.110553 |
| C57 | H59 | 1.112762 |
| C62 | H63 | 1.110754 |
| C62 | H64 | 1.107337 |
| C66 | H79 | 1.114759 |
| C66 | C67 | 1.543157 |
| C66 | C80 | 1.541094 |
| C67 | C70 | 1.534424 |
| C67 | H68 | 1.108814 |
| C67 | H69 | 1.109653 |
| C70 | C73 | 1.534015 |
| C70 | H72 | 1.112701 |
| C70 | H71 | 1.110172 |
| C73 | C75 | 1.533556 |
| C73 | H74 | 1.110050 |
| C73 | H78 | 1.113353 |
| C75 | H76 | 1.113830 |
| C75 | H77 | 1.110060 |
| C75 | C80 | 1.536063 |
| C80 | H82 | 1.110745 |
| C80 | H81 | 1.107893 |
| C83 | N84 | 1.174646 |
Solvation input
| CPCM Dielectric | -0.02092450Eh |
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 | -2202.40110960 | Eh |
| Nuclear Repulsion | 6217.81229498 | Eh |
| Electronic Energy | -8420.21340458 | Eh |
| One Electron Energy | -15445.87532759 | Eh |
| Two Electron Energy | 7025.66192301 | Eh |
| Potential Energy | -4317.80934850 | Eh |
| Kinetic Energy | 2115.40823891 | Eh |
| Virial Ratio | 2.04112344 | |
| MP2 Energy | -2205.93401916 | Eh |
| Dispersion correction | -0.085612047 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.29436 | -28.73180 | 1.56256 |
| y | 64.22467 | -64.24846 | -0.02379 |
| z | -129.56554 | 128.79388 | -0.77166 |
| μ [Debye] | 4.43004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.4011096 | Eh |
| CPCM Dielectric | -0.0209245 | Eh |
| Nuclear Repulsion | 6217.81229498 | Eh |
| MP2 Energy | -2205.93401916 | Eh |
| Dispersion correction | -0.085612047 | Eh |
Report data
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