Title: | /3e-pcy3/3e-pcy3-6omee14-et1/3e-pcy3-6omee14-et1-orcasp 3e_pcy3_6omee14_et1 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5688 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C35H56BO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O15 | 2.101178 |
Pd1 | O25 | 1.982981 |
Pd1 | C79 | 2.298501 |
Pd1 | C80 | 2.367923 |
Pd1 | P27 | 2.283254 |
H2 | C6 | 1.108714 |
H3 | C5 | 1.109333 |
H4 | C5 | 1.108174 |
C5 | C12 | 1.529648 |
C5 | H9 | 1.105695 |
C6 | C11 | 1.540366 |
C6 | H8 | 1.108791 |
C6 | H7 | 1.108386 |
H10 | C13 | 1.105638 |
C11 | C12 | 1.581735 |
C11 | O21 | 1.434523 |
C11 | C13 | 1.528541 |
C12 | C20 | 1.539571 |
C12 | O16 | 1.428615 |
C13 | H22 | 1.109236 |
C13 | H14 | 1.109129 |
O15 | B19 | 1.578944 |
O15 | H17 | 0.975902 |
O16 | B19 | 1.446451 |
H18 | C20 | 1.108558 |
B19 | O21 | 1.464030 |
B19 | C79 | 1.635390 |
C20 | H23 | 1.107624 |
C20 | H24 | 1.107545 |
O25 | H26 | 0.979132 |
P27 | C44 | 1.863717 |
P27 | C36 | 1.869593 |
P27 | C62 | 1.854399 |
C28 | H43 | 1.113989 |
C28 | H42 | 1.110114 |
C28 | C39 | 1.533683 |
C28 | C29 | 1.532827 |
C29 | H31 | 1.110144 |
C29 | C30 | 1.532257 |
C29 | H32 | 1.112497 |
C30 | C33 | 1.535389 |
C30 | H35 | 1.110731 |
C30 | H34 | 1.113918 |
C33 | H38 | 1.112707 |
C33 | H37 | 1.110361 |
C33 | C36 | 1.539752 |
C36 | H76 | 1.114187 |
C36 | C39 | 1.543261 |
C39 | H40 | 1.109295 |
C39 | H41 | 1.112414 |
C44 | H78 | 1.114626 |
C44 | C55 | 1.538713 |
C44 | C45 | 1.541426 |
C45 | H47 | 1.109481 |
C45 | C46 | 1.534656 |
C45 | H48 | 1.109939 |
C46 | C49 | 1.534351 |
C46 | H50 | 1.113472 |
C46 | H51 | 1.109848 |
C49 | H53 | 1.110064 |
C49 | H54 | 1.113576 |
C49 | C52 | 1.534034 |
C52 | H57 | 1.110240 |
C52 | H56 | 1.113415 |
C52 | C55 | 1.536580 |
C55 | H58 | 1.110221 |
C55 | H59 | 1.111605 |
C60 | H74 | 1.110282 |
C60 | H75 | 1.112236 |
C60 | C61 | 1.534019 |
C60 | C69 | 1.533779 |
C61 | H64 | 1.112948 |
C61 | H63 | 1.108422 |
C61 | C62 | 1.539687 |
C62 | C65 | 1.538171 |
C62 | H77 | 1.115238 |
C65 | H68 | 1.111511 |
C65 | H67 | 1.109160 |
C65 | C66 | 1.537499 |
C66 | H71 | 1.110453 |
C66 | H70 | 1.112861 |
C66 | C69 | 1.533995 |
C69 | H73 | 1.114002 |
C69 | H72 | 1.110281 |
C79 | C80 | 1.417363 |
C79 | C81 | 1.443339 |
C80 | H91 | 1.103240 |
C80 | C84 | 1.440430 |
C81 | H89 | 1.101117 |
C81 | C82 | 1.377814 |
C82 | C83 | 1.438295 |
C82 | H90 | 1.101791 |
C83 | C88 | 1.415540 |
C83 | C84 | 1.441155 |
C84 | C85 | 1.417233 |
C85 | H93 | 1.101122 |
C85 | C86 | 1.391371 |
C86 | C87 | 1.423567 |
C86 | H94 | 1.098005 |
C87 | O95 | 1.361866 |
C87 | C88 | 1.398824 |
C88 | H92 | 1.099912 |
O95 | C96 | 1.414347 |
C96 | H99 | 1.105883 |
C96 | H98 | 1.113399 |
C96 | H97 | 1.113376 |
CPCM Dielectric | -0.01609081Eh |
Parameters: |
|
Epsilon | 2.2099 |
Refrac | 1.4224 |
Epsilon function type | CPCM |
Radii (Å): |
|
Pd | 2.0200 |
H | 1.2000 |
C | 1.8500 |
O | 2.2940 |
B | 1.9200 |
P | 2.1200 |
Value | Units | |
---|---|---|
Total Energy | -2231.74527622 | Eh |
Nuclear Repulsion | 6490.67243223 | Eh |
Electronic Energy | -8722.41770844 | Eh |
One Electron Energy | -16034.45914362 | Eh |
Two Electron Energy | 7312.04143517 | Eh |
Potential Energy | -4376.29280949 | Eh |
Kinetic Energy | 2144.54753327 | Eh |
Virial Ratio | 2.04066021 | |
MP2 Energy | -2235.40197571 | Eh |
Dispersion correction | -0.084343768 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -50.19542 | 48.13922 | -2.05620 |
y | 41.94718 | -42.73921 | -0.79203 |
z | 15.16398 | -15.38078 | -0.21680 |
μ [Debye] | 5.62781 |
Total Energy | -2231.74527622 | Eh |
CPCM Dielectric | -0.01609081 | Eh |
Nuclear Repulsion | 6490.67243223 | Eh |
MP2 Energy | -2235.40197571 | Eh |
Dispersion correction | -0.084343768 | Eh |