Title: | /3e-pcy3/3e-pcy3-6cne17-et2-h2o/3e-pcy3-6cne17-et2-h2o-orcasp 3e_pcy3_6cne17_et2_h2o |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5756 |
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 | O2 | 1.985354 |
Pd1 | C82 | 2.026011 |
Pd1 | O7 | 2.209023 |
Pd1 | P30 | 2.381461 |
O2 | H3 | 0.977182 |
O4 | H5 | 0.980161 |
O4 | H6 | 0.986001 |
O7 | H8 | 1.034390 |
O7 | B9 | 1.375293 |
B9 | O25 | 1.383756 |
B9 | O15 | 1.376308 |
H10 | C11 | 1.107204 |
C11 | H13 | 1.107898 |
C11 | C17 | 1.532678 |
C11 | H12 | 1.107708 |
H14 | C16 | 1.108218 |
O15 | C17 | 1.456498 |
C16 | C17 | 1.524971 |
C16 | H18 | 1.105105 |
C16 | H20 | 1.107637 |
C17 | C23 | 1.585035 |
H19 | C22 | 1.108245 |
H21 | C22 | 1.107682 |
C22 | H27 | 1.105184 |
C22 | C23 | 1.523853 |
C23 | C26 | 1.532191 |
C23 | O25 | 1.461557 |
H24 | C26 | 1.107019 |
C26 | H29 | 1.107352 |
C26 | H28 | 1.108075 |
P30 | C47 | 1.874750 |
P30 | C39 | 1.860730 |
P30 | C65 | 1.870576 |
C31 | H45 | 1.110637 |
C31 | C32 | 1.534450 |
C31 | C42 | 1.536851 |
C31 | H46 | 1.113195 |
C32 | H34 | 1.110428 |
C32 | H35 | 1.113955 |
C32 | C33 | 1.534776 |
C33 | H38 | 1.110470 |
C33 | H37 | 1.112866 |
C33 | C36 | 1.534628 |
C36 | H41 | 1.111186 |
C36 | C39 | 1.540988 |
C36 | H40 | 1.110040 |
C39 | C42 | 1.536518 |
C39 | H79 | 1.114327 |
C42 | H43 | 1.110164 |
C42 | H44 | 1.112399 |
C47 | C48 | 1.540961 |
C47 | H81 | 1.114250 |
C47 | C58 | 1.541994 |
C48 | H50 | 1.109485 |
C48 | C49 | 1.534845 |
C48 | H51 | 1.112404 |
C49 | C52 | 1.532833 |
C49 | H54 | 1.110326 |
C49 | H53 | 1.114340 |
C52 | C55 | 1.532323 |
C52 | H56 | 1.110475 |
C52 | H57 | 1.113242 |
C55 | C58 | 1.533163 |
C55 | H60 | 1.111486 |
C55 | H59 | 1.113881 |
C58 | H61 | 1.108390 |
C58 | H62 | 1.114067 |
C63 | C72 | 1.534253 |
C63 | H77 | 1.110597 |
C63 | H78 | 1.114070 |
C63 | C64 | 1.537580 |
C64 | H67 | 1.111359 |
C64 | H66 | 1.109240 |
C64 | C65 | 1.538668 |
C65 | C68 | 1.540097 |
C65 | H80 | 1.112862 |
C68 | H71 | 1.112128 |
C68 | H70 | 1.108505 |
C68 | C69 | 1.534876 |
C69 | H74 | 1.110372 |
C69 | C72 | 1.534133 |
C69 | H73 | 1.113594 |
C72 | H76 | 1.113619 |
C72 | H75 | 1.110557 |
C82 | C83 | 1.401129 |
C82 | C84 | 1.435613 |
C83 | H94 | 1.103170 |
C83 | C87 | 1.429935 |
C84 | C85 | 1.387475 |
C84 | H92 | 1.100052 |
C85 | H93 | 1.102469 |
C85 | C86 | 1.428005 |
C86 | C91 | 1.419440 |
C86 | C87 | 1.443809 |
C87 | C88 | 1.427745 |
C88 | H96 | 1.101035 |
C88 | C89 | 1.382643 |
C89 | H97 | 1.099202 |
C89 | C90 | 1.432665 |
C90 | C98 | 1.433256 |
C90 | C91 | 1.398746 |
C91 | H95 | 1.100246 |
C98 | N99 | 1.174820 |
CPCM Dielectric | -0.01772929Eh |
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 | -2285.79249288 | Eh |
Nuclear Repulsion | 6528.11431051 | Eh |
Electronic Energy | -8813.90680340 | Eh |
One Electron Energy | -16179.31796656 | Eh |
Two Electron Energy | 7365.41116316 | Eh |
Potential Energy | -4484.21168270 | Eh |
Kinetic Energy | 2198.41918982 | Eh |
Virial Ratio | 2.03974370 | |
MP2 Energy | -2289.52508658 | Eh |
Dispersion correction | -0.083660882 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 72.44400 | -68.81652 | 3.62748 |
y | -63.61613 | 60.53660 | -3.07953 |
z | -20.26775 | 19.37158 | -0.89616 |
μ [Debye] | 12.30745 |
Total Energy | -2285.79249288 | Eh |
CPCM Dielectric | -0.01772929 | Eh |
Nuclear Repulsion | 6528.11431051 | Eh |
MP2 Energy | -2289.52508658 | Eh |
Dispersion correction | -0.083660882 | Eh |