GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn12-ts-rxt-t1/3m-cyjohnphos-6cn12-ts-rxt-t1-orcasp 3m_cyjohnphos_6cn12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5504 |
| 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 | O2 | 1.993667 |
| Pd1 | O4 | 2.108165 |
| Pd1 | P27 | 2.208123 |
| O2 | H3 | 0.980357 |
| O4 | H6 | 0.981414 |
| O4 | B7 | 1.606161 |
| O5 | H25 | 0.970611 |
| O5 | B7 | 1.428248 |
| B7 | C9 | 1.639236 |
| B7 | O8 | 1.461858 |
| O8 | H26 | 0.972571 |
| C9 | C10 | 1.400956 |
| C9 | C11 | 1.435264 |
| C10 | H21 | 1.102108 |
| C10 | C14 | 1.426666 |
| C11 | H19 | 1.102697 |
| C11 | C12 | 1.383766 |
| C12 | H20 | 1.101798 |
| C12 | C13 | 1.429271 |
| C13 | C18 | 1.418485 |
| C13 | C14 | 1.443170 |
| C14 | C15 | 1.426711 |
| C15 | C16 | 1.384525 |
| C15 | H23 | 1.100999 |
| C16 | C17 | 1.431518 |
| C16 | H24 | 1.099110 |
| C17 | C83 | 1.433370 |
| C17 | C18 | 1.400054 |
| C18 | H22 | 1.100358 |
| P27 | C28 | 1.864146 |
| P27 | C62 | 1.844994 |
| P27 | C45 | 1.862693 |
| C28 | C29 | 1.539803 |
| C28 | H44 | 1.111690 |
| C28 | C41 | 1.538646 |
| C29 | H40 | 1.107751 |
| C29 | H39 | 1.111829 |
| C29 | C30 | 1.534694 |
| C30 | C32 | 1.534052 |
| C30 | H38 | 1.112776 |
| C30 | H31 | 1.110125 |
| C32 | H33 | 1.110117 |
| C32 | C35 | 1.534371 |
| C32 | H34 | 1.113660 |
| C35 | H37 | 1.113055 |
| C35 | H36 | 1.110301 |
| C35 | C41 | 1.536743 |
| C41 | H42 | 1.109996 |
| C41 | H43 | 1.108613 |
| C45 | H61 | 1.112538 |
| C45 | C46 | 1.538775 |
| C45 | C58 | 1.541210 |
| C46 | C49 | 1.536832 |
| C46 | H47 | 1.111437 |
| C46 | H48 | 1.109033 |
| C49 | C51 | 1.533946 |
| C49 | H50 | 1.110116 |
| C49 | H57 | 1.113390 |
| C51 | H52 | 1.113575 |
| C51 | H53 | 1.109771 |
| C51 | C54 | 1.533594 |
| C54 | C58 | 1.533810 |
| C54 | H55 | 1.109324 |
| C54 | H56 | 1.113228 |
| C58 | H60 | 1.107782 |
| C58 | H59 | 1.109878 |
| C62 | C81 | 1.411442 |
| C62 | C63 | 1.425150 |
| C63 | C64 | 1.492627 |
| C63 | C75 | 1.409881 |
| C64 | C65 | 1.410836 |
| C64 | C73 | 1.411443 |
| C65 | C66 | 1.403462 |
| C65 | H72 | 1.100744 |
| C66 | H67 | 1.100517 |
| C66 | C68 | 1.404380 |
| C68 | C70 | 1.405155 |
| C68 | H69 | 1.100376 |
| C70 | H71 | 1.099818 |
| C70 | C73 | 1.405189 |
| C73 | H74 | 1.100829 |
| C75 | H76 | 1.100621 |
| C75 | C77 | 1.401108 |
| C77 | H80 | 1.100316 |
| C77 | C78 | 1.400618 |
| C78 | H79 | 1.100157 |
| C78 | C81 | 1.401218 |
| C81 | H82 | 1.097293 |
| C83 | N84 | 1.174817 |
Solvation input
| CPCM Dielectric | -0.02257441Eh |
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 | -2202.41257219 | Eh |
| Nuclear Repulsion | 6141.58860491 | Eh |
| Electronic Energy | -8344.00117710 | Eh |
| One Electron Energy | -15293.35343231 | Eh |
| Two Electron Energy | 6949.35225521 | Eh |
| Potential Energy | -4317.84766100 | Eh |
| Kinetic Energy | 2115.43508881 | Eh |
| Virial Ratio | 2.04111565 | |
| MP2 Energy | -2205.93868112 | Eh |
| Dispersion correction | -0.084679606 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -72.89936 | 69.32744 | -3.57192 |
| y | -63.43284 | 64.81717 | 1.38433 |
| z | 66.51247 | -64.82058 | 1.69189 |
| μ [Debye] | 10.64448 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.41257219 | Eh |
| CPCM Dielectric | -0.02257441 | Eh |
| Nuclear Repulsion | 6141.58860491 | Eh |
| MP2 Energy | -2205.93868112 | Eh |
| Dispersion correction | -0.084679606 | Eh |
Report data
This HTML file
