Title: | /NNLA_PES ltang_es_w_al |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/5322 |
Program: | Orca 5.0.4 - RELEASE |
Author: | Martins, Frederico |
Formula: | C45H56AlF15N4P4W |
Calculation type: | Geometry optimization Restricted |
Method: | DFT ( BP86 ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | P51 | 1.872809 |
C1 | C4 | 1.532260 |
C1 | H3 | 1.100958 |
C1 | H2 | 1.099774 |
C4 | P50 | 1.873184 |
C4 | H6 | 1.100567 |
C4 | H5 | 1.100289 |
C7 | P52 | 1.869709 |
C7 | C10 | 1.531061 |
C7 | H9 | 1.101708 |
C7 | H8 | 1.100268 |
C10 | P53 | 1.872151 |
C10 | H12 | 1.100275 |
C10 | H11 | 1.099988 |
C13 | Al34 | 2.008619 |
C13 | C14 | 1.392076 |
C13 | C18 | 1.390087 |
C14 | C15 | 1.393347 |
C14 | F35 | 1.363841 |
C15 | C16 | 1.395632 |
C15 | F36 | 1.349399 |
C16 | C17 | 1.394975 |
C16 | F37 | 1.344235 |
C17 | C18 | 1.395233 |
C17 | F39 | 1.348405 |
C18 | F38 | 1.358846 |
C19 | Al34 | 2.003677 |
C19 | C20 | 1.391830 |
C19 | C24 | 1.391199 |
C20 | C21 | 1.393201 |
C20 | F40 | 1.359905 |
C21 | C22 | 1.392983 |
C21 | F41 | 1.347335 |
C22 | C23 | 1.393974 |
C22 | F42 | 1.342864 |
C23 | C24 | 1.391824 |
C23 | F44 | 1.348921 |
C24 | F43 | 1.363722 |
C25 | Al34 | 2.005834 |
C25 | C30 | 1.390336 |
C25 | C26 | 1.388396 |
C26 | C27 | 1.394928 |
C26 | F45 | 1.364327 |
C27 | C28 | 1.394891 |
C27 | F46 | 1.349873 |
C28 | C29 | 1.396268 |
C28 | F47 | 1.344260 |
C29 | C30 | 1.392668 |
C29 | F49 | 1.348055 |
C30 | F48 | 1.363595 |
N31 | W33 | 1.908218 |
N31 | N32 | 1.180346 |
N32 | Al34 | 1.891916 |
W33 | P52 | 2.468059 |
W33 | P53 | 2.465698 |
W33 | P51 | 2.461376 |
W33 | P50 | 2.459379 |
W33 | N110 | 2.053546 |
P50 | C96 | 1.861420 |
P50 | C103 | 1.850059 |
P51 | C89 | 1.863674 |
P51 | C82 | 1.857263 |
P52 | C54 | 1.855796 |
P52 | C61 | 1.851152 |
P53 | C75 | 1.859148 |
P53 | C68 | 1.848959 |
C54 | C57 | 1.528849 |
C54 | H56 | 1.103222 |
C54 | H55 | 1.101076 |
C57 | H60 | 1.099844 |
C57 | H59 | 1.099142 |
C57 | H58 | 1.096829 |
C61 | C64 | 1.526219 |
C61 | H63 | 1.102323 |
C61 | H62 | 1.098973 |
C64 | H66 | 1.099345 |
C64 | H67 | 1.098373 |
C64 | H65 | 1.096114 |
C68 | C71 | 1.529978 |
C68 | H70 | 1.102079 |
C68 | H69 | 1.099306 |
C71 | H74 | 1.099928 |
C71 | H73 | 1.099686 |
C71 | H72 | 1.098222 |
C75 | C78 | 1.530900 |
C75 | H76 | 1.101609 |
C75 | H77 | 1.100451 |
C78 | H81 | 1.099935 |
C78 | H79 | 1.098850 |
C78 | H80 | 1.096389 |
C82 | C85 | 1.527519 |
C82 | H84 | 1.103122 |
C82 | H83 | 1.102191 |
C85 | H88 | 1.099893 |
C85 | H87 | 1.099542 |
C85 | H86 | 1.096132 |
C89 | C92 | 1.527870 |
C89 | H90 | 1.101587 |
C89 | H91 | 1.099839 |
C92 | H95 | 1.098873 |
C92 | H93 | 1.098733 |
C92 | H94 | 1.094517 |
C96 | C99 | 1.530712 |
C96 | H97 | 1.100660 |
C96 | H98 | 1.100290 |
C99 | H102 | 1.099925 |
C99 | H100 | 1.098871 |
C99 | H101 | 1.096695 |
C103 | C106 | 1.528930 |
C103 | H105 | 1.101027 |
C103 | H104 | 1.099467 |
C106 | H109 | 1.099502 |
C106 | H108 | 1.099257 |
C106 | H107 | 1.097743 |
N110 | N111 | 1.132739 |
H112 | C122 | 1.091969 |
C113 | C117 | 1.506967 |
C113 | H115 | 1.101554 |
C113 | H116 | 1.099683 |
C113 | H114 | 1.098085 |
C117 | C118 | 1.404585 |
C117 | C122 | 1.401515 |
C118 | C119 | 1.395924 |
C118 | H123 | 1.092707 |
C119 | C120 | 1.398734 |
C119 | H124 | 1.091559 |
C120 | C121 | 1.395830 |
C120 | H125 | 1.090739 |
C121 | C122 | 1.397730 |
C121 | H126 | 1.089139 |
CPCM Dielectric | -0.01458379Eh |
Parameters: |
|
Epsilon | 2.4000 |
Refrac | 1.4970 |
Epsilon function type | CPCM |
Radii (Å): |
|
C | 2.0400 |
H | 1.3200 |
N | 1.8600 |
W | 2.4000 |
Al | 2.2080 |
F | 1.7640 |
P | 2.1600 |
Value | Units | |
---|---|---|
Total Energy | -5142.01070964 | Eh |
Nuclear Repulsion | 15734.93166953 | Eh |
Electronic Energy | -20876.94237917 | Eh |
One Electron Energy | -38496.34135481 | Eh |
Two Electron Energy | 17619.39897564 | Eh |
Potential Energy | -10221.91091428 | Eh |
Kinetic Energy | 5079.90020464 | Eh |
Virial Ratio | 2.01222672 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 141.42774 | -144.97080 | -3.54305 |
y | 289.24394 | -293.51243 | -4.26849 |
z | 26.43171 | -27.25210 | -0.82039 |
μ [Debye] | 14.25363 |
Total Energy | -5142.01070964 | Eh |
CPCM Dielectric | -0.01458379 | Eh |
Nuclear Repulsion | 15734.93166953 | Eh |