Title: | /3e-pcy3/3e-pcy3-6cne18-ts-et2-et3/3e-pcy3-6cne18-ts-et2-et3-orcasp 3e_pcy3_6cne18_ts_et2_et3 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5754 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C35H55BNO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | C30 | 2.008218 |
Pd1 | O2 | 1.989004 |
Pd1 | P46 | 2.394124 |
O2 | H3 | 0.978762 |
O4 | H6 | 0.989124 |
O4 | H5 | 0.993818 |
O7 | H8 | 0.989785 |
O7 | B9 | 1.366464 |
B9 | O15 | 1.369604 |
B9 | O25 | 1.397817 |
H10 | C11 | 1.107164 |
C11 | C17 | 1.532783 |
C11 | H12 | 1.107137 |
C11 | H13 | 1.107704 |
H14 | C16 | 1.108060 |
O15 | C17 | 1.455174 |
C16 | C17 | 1.525941 |
C16 | H18 | 1.105045 |
C16 | H20 | 1.107464 |
C17 | C23 | 1.593827 |
H19 | C22 | 1.108051 |
H21 | C22 | 1.107789 |
C22 | H27 | 1.105037 |
C22 | C23 | 1.525884 |
C23 | O25 | 1.461605 |
C23 | C26 | 1.528923 |
H24 | C26 | 1.106826 |
C26 | H29 | 1.107837 |
C26 | H28 | 1.103885 |
C30 | C32 | 1.433217 |
C30 | C31 | 1.395697 |
C31 | H42 | 1.103279 |
C31 | C35 | 1.427427 |
C32 | C33 | 1.387208 |
C32 | H40 | 1.101119 |
C33 | C34 | 1.427653 |
C33 | H41 | 1.101891 |
C34 | C39 | 1.419562 |
C34 | C35 | 1.443926 |
C35 | C36 | 1.427334 |
C36 | H44 | 1.101150 |
C36 | C37 | 1.382778 |
C37 | H45 | 1.099175 |
C37 | C38 | 1.432613 |
C38 | C98 | 1.433226 |
C38 | C39 | 1.398797 |
C39 | H43 | 1.100262 |
P46 | C81 | 1.873590 |
P46 | C64 | 1.860356 |
P46 | C47 | 1.879764 |
C47 | C48 | 1.540727 |
C47 | C61 | 1.540084 |
C47 | H60 | 1.115611 |
C48 | H59 | 1.107512 |
C48 | C49 | 1.534682 |
C48 | H58 | 1.111814 |
C49 | H50 | 1.110236 |
C49 | H51 | 1.113353 |
C49 | C52 | 1.533188 |
C52 | C55 | 1.533408 |
C52 | H54 | 1.113651 |
C52 | H53 | 1.110275 |
C55 | H57 | 1.113441 |
C55 | H56 | 1.110396 |
C55 | C61 | 1.537033 |
C61 | H63 | 1.108509 |
C61 | H62 | 1.111158 |
C64 | C77 | 1.536460 |
C64 | H80 | 1.114241 |
C64 | C65 | 1.541413 |
C65 | C67 | 1.534711 |
C65 | H66 | 1.110717 |
C65 | H76 | 1.110021 |
C67 | H75 | 1.112830 |
C67 | C69 | 1.534779 |
C67 | H68 | 1.110392 |
C69 | H71 | 1.110288 |
C69 | C72 | 1.534405 |
C69 | H70 | 1.113899 |
C72 | C77 | 1.536740 |
C72 | H73 | 1.110487 |
C72 | H74 | 1.113173 |
C77 | H78 | 1.112479 |
C77 | H79 | 1.110182 |
C81 | H82 | 1.113603 |
C81 | C95 | 1.541061 |
C81 | C83 | 1.543267 |
C83 | H85 | 1.113458 |
C83 | H84 | 1.110037 |
C83 | C86 | 1.533524 |
C86 | H87 | 1.113912 |
C86 | H88 | 1.110191 |
C86 | C89 | 1.532385 |
C89 | H94 | 1.110331 |
C89 | H93 | 1.113227 |
C89 | C90 | 1.532596 |
C90 | H91 | 1.114219 |
C90 | H92 | 1.110274 |
C90 | C95 | 1.534975 |
C95 | H96 | 1.109696 |
C95 | H97 | 1.112206 |
C98 | N99 | 1.174828 |
CPCM Dielectric | -0.01817648Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -2285.76917907 | Eh |
Nuclear Repulsion | 6449.76089387 | Eh |
Electronic Energy | -8735.53007294 | Eh |
One Electron Energy | -16022.34337335 | Eh |
Two Electron Energy | 7286.81330041 | Eh |
Potential Energy | -4484.24921570 | Eh |
Kinetic Energy | 2198.48003662 | Eh |
Virial Ratio | 2.03970431 | |
MP2 Energy | -2289.50307376 | Eh |
Dispersion correction | -0.082989175 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 40.84681 | -37.66639 | 3.18042 |
y | -47.98622 | 47.03074 | -0.95548 |
z | 22.85740 | -20.82054 | 2.03686 |
μ [Debye] | 9.90219 |
Total Energy | -2285.76917907 | Eh |
CPCM Dielectric | -0.01817648 | Eh |
Nuclear Repulsion | 6449.76089387 | Eh |
MP2 Energy | -2289.50307376 | Eh |
Dispersion correction | -0.082989175 | Eh |