GENERAL INFO

Title: T10_ligand_optimization_Singlet_State_CAMB3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479433
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C66H45N3O9P3Y
Calculation type: Geometry optimization
Method: DFT ( CAM-B3LYP )

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 2.655976
Y1 O41 2.282767
Y1 O82 2.456238
Y1 O83 2.287671
Y1 O124 2.395011
Y1 O125 2.293477
Y1 N123 2.606361
Y1 O40 2.452011
Y1 N39 2.608099
C2 O42 1.226649
C2 O41 1.261053
C2 C3 1.535669
C3 C7 1.425644
C3 N39 1.302988
C4 N39 1.349190
C4 C5 1.358679
C4 P43 1.805362
C5 C6 1.411264
C5 H24 1.082468
C6 C11 1.410629
C6 C7 1.416035
C7 C8 1.412692
C8 C9 1.364360
C8 H25 1.078282
C9 H26 1.081746
C9 C10 1.407087
C10 C11 1.362408
C10 H27 1.082027
C11 H28 1.082330
C12 C13 1.394285
C12 C17 1.389390
C12 P43 1.794527
C13 C14 1.381243
C13 H29 1.082811
C14 H30 1.081283
C14 C15 1.386823
C15 C16 1.384112
C15 H31 1.082049
C16 C17 1.385089
C16 H32 1.081759
C17 H33 1.081216
C18 C19 1.392331
C18 P43 1.802653
C18 C23 1.387786
C19 C20 1.381823
C19 H34 1.082006
C20 C21 1.385906
C20 H35 1.081229
C21 H36 1.082108
C21 C22 1.384584
C22 C23 1.385352
C22 H37 1.081537
C23 H38 1.080612
O40 P43 1.491676
C44 C45 1.530360
C44 C49 1.425598
C44 N81 1.302715
C45 O84 1.225733
C45 O83 1.262189
C46 N81 1.350587
C46 C47 1.357524
C46 P85 1.798732
C47 H66 1.082134
C47 C48 1.411966
C48 C53 1.409990
C48 C49 1.415849
C49 C50 1.412162
C50 C51 1.364476
C50 H67 1.078359
C51 H68 1.081731
C51 C52 1.406580
C52 C53 1.362765
C52 H69 1.082007
C53 H70 1.082324
C54 C55 1.394996
C54 P85 1.794827
C54 C59 1.389441
C55 C56 1.381396
C55 H71 1.083187
C56 C57 1.386757
C56 H72 1.081343
C57 H73 1.082039
C57 C58 1.383974
C58 H74 1.081749
C58 C59 1.385162
C59 H75 1.080729
C60 C61 1.391878
C60 P85 1.801582
C60 C65 1.388498
C61 H76 1.081236
C61 C62 1.381528
C62 H77 1.081423
C62 C63 1.386217
C63 C64 1.384265
C63 H78 1.082141
C64 C65 1.385185
C64 H79 1.081502
C65 H80 1.080580
O82 P85 1.493527
C86 C87 1.532785
C86 O125 1.261459
C86 O126 1.226283
C87 N123 1.303667
C87 C91 1.424973
C88 C89 1.357968
C88 N123 1.351152
C88 P127 1.802580
C89 H108 1.082589
C89 C90 1.411888
C90 C95 1.410275
C90 C91 1.415845
C91 C92 1.412582
C92 C93 1.364236
C92 H109 1.078406
C93 H110 1.081651
C93 C94 1.407061
C94 C95 1.362824
C94 H111 1.081984
C95 H112 1.082315
C96 P127 1.792612
C96 C101 1.389540
C96 C97 1.394492
C97 C98 1.381208
C97 H113 1.082676
C98 C99 1.386712
C98 H114 1.081232
C99 C100 1.384482
C99 H115 1.082116
C100 C101 1.384867
C100 H116 1.081720
C101 H117 1.081035
C102 C107 1.387760
C102 P127 1.801210
C102 C103 1.392104
C103 C104 1.381347
C103 H118 1.081506
C104 C105 1.386215
C104 H119 1.081304
C105 H120 1.082122
C105 C106 1.384208
C106 C107 1.385388
C106 H121 1.081509
C107 H122 1.080532
O124 P127 1.490365

Total SCF energy

Value Units
Total Energy -4445.87909481 Eh
Nuclear Repulsion 16393.19780643 Eh
Electronic Energy -20839.07690123 Eh
One Electron Energy -38785.44258184 Eh
Two Electron Energy 17946.36568061 Eh
Potential Energy -8846.64577477 Eh
Kinetic Energy 4400.76667996 Eh
Virial Ratio 2.01025104

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.01357 0.13287 0.14644
y 5.80523 -5.72528 0.07995
z 113.26080 -106.73582 6.52498
μ [Debye] 16.59060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4445.87909481 Eh
Dispersion correction -0.24051044 Eh
Final Single Point Energy -4446.13259837 Eh
Nuclear Repulsion 16393.19780643 Eh

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