Title: | /3k-phjohnphos/3k-phjohnphos-07-ts-c2-c3/3k-phjohnphos-07-ts-c2-c3-orcasp 3k-phjohnphos-07-ts-c2-c3-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4410 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C34H32BO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O7 | 2.181360 |
Pd1 | P31 | 2.221755 |
Pd1 | C17 | 1.966967 |
O2 | B4 | 1.496795 |
O2 | H3 | 0.975540 |
B4 | O5 | 1.445023 |
B4 | O7 | 1.536639 |
B4 | O6 | 1.467924 |
O5 | H29 | 0.972258 |
O6 | H30 | 0.973819 |
O7 | H8 | 0.975413 |
O9 | H11 | 1.013492 |
O9 | H10 | 0.976966 |
H12 | C14 | 1.100496 |
H13 | C15 | 1.102119 |
C14 | C17 | 1.428257 |
C14 | C15 | 1.389041 |
C15 | C18 | 1.426863 |
H16 | C19 | 1.101674 |
C17 | C20 | 1.390319 |
C18 | C21 | 1.443745 |
C18 | C19 | 1.425812 |
C19 | C22 | 1.387602 |
C20 | C21 | 1.427131 |
C20 | H24 | 1.100298 |
C21 | C25 | 1.426751 |
C22 | C26 | 1.421982 |
C22 | H23 | 1.100648 |
C25 | C26 | 1.387084 |
C25 | H27 | 1.101590 |
C26 | H28 | 1.100877 |
P31 | C53 | 1.847704 |
P31 | C32 | 1.854569 |
P31 | C64 | 1.844868 |
C32 | C33 | 1.428979 |
C32 | C51 | 1.410712 |
C33 | C40 | 1.494588 |
C33 | C34 | 1.413589 |
C34 | H35 | 1.100331 |
C34 | C36 | 1.401054 |
C36 | H37 | 1.100395 |
C36 | C38 | 1.401163 |
C38 | H39 | 1.100305 |
C38 | C51 | 1.401765 |
C40 | C41 | 1.414695 |
C40 | C49 | 1.411425 |
C41 | H48 | 1.101058 |
C41 | C42 | 1.403096 |
C42 | H47 | 1.101090 |
C42 | C43 | 1.404682 |
C43 | H44 | 1.100446 |
C43 | C45 | 1.402988 |
C45 | H46 | 1.100709 |
C45 | C49 | 1.402977 |
C49 | H50 | 1.096734 |
C51 | H52 | 1.099437 |
C53 | C54 | 1.410503 |
C53 | C62 | 1.410478 |
C54 | C56 | 1.402580 |
C54 | H55 | 1.102807 |
C56 | H57 | 1.100462 |
C56 | C58 | 1.404262 |
C58 | C60 | 1.404414 |
C58 | H59 | 1.100742 |
C60 | C62 | 1.403143 |
C60 | H61 | 1.100737 |
C62 | H63 | 1.100446 |
C64 | C65 | 1.410826 |
C64 | C73 | 1.411647 |
C65 | C67 | 1.402407 |
C65 | H66 | 1.097577 |
C67 | C69 | 1.403807 |
C67 | H68 | 1.100452 |
C69 | H70 | 1.100619 |
C69 | C71 | 1.403755 |
C71 | H72 | 1.100667 |
C71 | C73 | 1.403548 |
C73 | H74 | 1.100646 |
CPCM Dielectric | -0.01918669Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -2179.60096963 | Eh |
Nuclear Repulsion | 5757.99853116 | Eh |
Electronic Energy | -7937.59950079 | Eh |
One Electron Energy | -14502.92954960 | Eh |
Two Electron Energy | 6565.33004881 | Eh |
Potential Energy | -4272.45681233 | Eh |
Kinetic Energy | 2092.85584270 | Eh |
Virial Ratio | 2.04144821 | |
MP2 Energy | -2183.00747182 | Eh |
Dispersion correction | -0.079378423 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 40.37905 | -40.17808 | 0.20096 |
y | 50.81422 | -48.36873 | 2.44549 |
z | 73.37677 | -71.57716 | 1.79961 |
μ [Debye] | 7.73451 |
Total Energy | -2179.60096963 | Eh |
CPCM Dielectric | -0.01918669 | Eh |
Nuclear Repulsion | 5757.99853116 | Eh |
MP2 Energy | -2183.00747182 | Eh |
Dispersion correction | -0.079378423 | Eh |