GENERAL INFO

Title: T10_ligand_optimization_Singlet_State_PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479434
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C66H45N3O9P3Y
Calculation type: Geometry optimization
Method: DFT ( PBE )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Y1 N81 2.613912
Y1 O41 2.304312
Y1 O82 2.440776
Y1 O83 2.304580
Y1 O124 2.444349
Y1 O125 2.302383
Y1 N123 2.615078
Y1 O40 2.440352
Y1 N39 2.609807
C2 O42 1.243226
C2 O41 1.279066
C2 C3 1.536972
C3 C7 1.432959
C3 N39 1.323384
C4 P43 1.816674
C4 N39 1.357416
C4 C5 1.375946
C5 C6 1.417435
C5 H24 1.092073
C6 C11 1.417553
C6 C7 1.436684
C7 C8 1.418633
C8 C9 1.380326
C8 H25 1.088921
C9 H26 1.091265
C9 C10 1.414041
C10 C11 1.378467
C10 H27 1.091423
C11 H28 1.091945
C12 P43 1.807229
C12 C17 1.401876
C12 C13 1.406534
C13 H29 1.092854
C13 C14 1.393301
C14 H30 1.090838
C14 C15 1.398386
C15 H31 1.091490
C15 C16 1.396482
C16 H32 1.091259
C16 C17 1.396473
C17 H33 1.090878
C18 P43 1.814502
C18 C19 1.404272
C18 C23 1.400278
C19 C20 1.393715
C19 H34 1.091326
C20 C21 1.398087
C20 H35 1.091196
C21 H36 1.091493
C21 C22 1.396925
C22 H37 1.091027
C22 C23 1.396592
C23 H38 1.090756
O40 P43 1.513005
C44 C45 1.536934
C44 C49 1.432957
C44 N81 1.323260
C45 O84 1.243266
C45 O83 1.278951
C46 C47 1.376014
C46 N81 1.357596
C46 P85 1.816199
C47 H66 1.092157
C47 C48 1.417384
C48 C53 1.417508
C48 C49 1.436439
C49 C50 1.418523
C50 C51 1.380371
C50 H67 1.088901
C51 C52 1.414035
C51 H68 1.091276
C52 C53 1.378509
C52 H69 1.091425
C53 H70 1.091965
C54 P85 1.807258
C54 C59 1.401892
C54 C55 1.406506
C55 H71 1.092880
C55 C56 1.393359
C56 C57 1.398386
C56 H72 1.090859
C57 H73 1.091494
C57 C58 1.396474
C58 H74 1.091246
C58 C59 1.396474
C59 H75 1.090954
C60 C61 1.404096
C60 P85 1.814163
C60 C65 1.400118
C61 H76 1.091172
C61 C62 1.393667
C62 H77 1.091126
C62 C63 1.398029
C63 C64 1.397020
C63 H78 1.091519
C64 C65 1.396615
C64 H79 1.091045
C65 H80 1.090829
O82 P85 1.513152
C86 C87 1.536906
C86 O125 1.279201
C86 O126 1.243072
C87 N123 1.323490
C87 C91 1.432991
C88 C89 1.375952
C88 N123 1.357524
C88 P127 1.816261
C89 H108 1.092127
C89 C90 1.417293
C90 C95 1.417540
C90 C91 1.436430
C91 C92 1.418549
C92 C93 1.380346
C92 H109 1.088896
C93 H110 1.091269
C93 C94 1.414033
C94 C95 1.378484
C94 H111 1.091429
C95 H112 1.091980
C96 P127 1.807610
C96 C101 1.401981
C96 C97 1.406568
C97 C98 1.393263
C97 H113 1.092854
C98 C99 1.398372
C98 H114 1.090852
C99 C100 1.396473
C99 H115 1.091492
C100 C101 1.396457
C100 H116 1.091251
C101 H117 1.090878
C102 C107 1.400326
C102 P127 1.814174
C102 C103 1.404227
C103 C104 1.393821
C103 H118 1.091391
C104 C105 1.398021
C104 H119 1.091218
C105 H120 1.091521
C105 C106 1.396896
C106 H121 1.091034
C106 C107 1.396510
C107 H122 1.090629
O124 P127 1.513028

Total SCF energy

Value Units
Total Energy -4442.24978011 Eh
Nuclear Repulsion 16228.07183342 Eh
Electronic Energy -20670.32161353 Eh
One Electron Energy -38452.43240295 Eh
Two Electron Energy 17782.11078942 Eh
Potential Energy -8855.38865702 Eh
Kinetic Energy 4413.13887691 Eh
Virial Ratio 2.00659642

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.30771 0.30519 -0.00252
y -7.34381 6.98437 -0.35944
z 108.19065 -102.36598 5.82467
μ [Debye] 14.83330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4442.24978011 Eh
Dispersion correction -0.25701035 Eh
Final Single Point Energy -4443.29258834 Eh
Nuclear Repulsion 16228.07183342 Eh

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