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 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

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

Solvation input

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

Restrictions in the Geometry Optimization

Total SCF energy

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

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5142.01070964 Eh
CPCM Dielectric -0.01458379 Eh
Nuclear Repulsion 15734.93166953 Eh

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