GENERAL INFO

Title: T5_ligand_optimization_Singlet_State_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479408
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C51H27N3O15Y
Calculation type: Geometry optimization
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -3

Bond distances

Atom1 Atom2 Distance
N1 C2 1.327299
N1 Y14 2.503244
N1 C6 1.328327
C2 C3 1.393040
C2 C8 1.534932
C3 H7 1.080043
C3 C4 1.382383
C4 O63 1.404621
C4 C5 1.385117
C5 C6 1.389588
C5 H62 1.080683
C6 C9 1.533155
C8 O10 1.263577
C8 O11 1.239158
C9 O12 1.239204
C9 O13 1.262938
O10 Y14 2.413688
O13 Y14 2.402667
Y14 O25 2.401146
Y14 O40 2.498010
Y14 N27 2.533688
Y14 N15 2.513909
Y14 O37 2.415009
Y14 O23 2.415807
N15 C17 1.329026
N15 C16 1.328241
C16 C18 1.391363
C16 C21 1.532871
C17 C22 1.531566
C17 C20 1.389465
C18 H75 1.080125
C18 C19 1.382724
C19 C20 1.384497
C19 O51 1.401122
C20 H74 1.080316
C21 O25 1.265109
C21 O26 1.238096
C22 O23 1.264409
C22 O24 1.239208
N27 C29 1.329690
N27 C28 1.327893
C28 C30 1.392820
C28 C35 1.533646
C29 C32 1.390108
C29 C38 1.531319
C30 H34 1.080103
C30 C31 1.380935
C31 O41 1.404903
C31 C32 1.383831
C32 H33 1.080258
C35 O37 1.262631
C35 O36 1.239281
C38 O39 1.246971
C38 O40 1.256820
O41 C43 1.354744
C42 H82 1.082848
C42 C44 1.371658
C42 C80 1.406960
C43 C46 1.427436
C43 C80 1.377165
C44 H93 1.083617
C44 C45 1.414564
C45 C47 1.416495
C45 C46 1.427243
C46 C50 1.413208
C47 H76 1.084604
C47 C48 1.371660
C48 C49 1.410522
C48 H77 1.084147
C49 C50 1.372728
C49 H79 1.083426
C50 H78 1.080825
O51 C52 1.368423
C52 C57 1.375378
C52 C53 1.415028
C53 C54 1.368506
C53 H97 1.082956
C54 C55 1.416142
C54 H96 1.085288
C55 C56 1.428064
C55 C58 1.414779
C56 C61 1.419283
C56 C57 1.413769
C57 H83 1.081248
C58 C59 1.372415
C58 H84 1.085671
C59 C60 1.413136
C59 H85 1.084594
C60 C61 1.372181
C60 H94 1.083481
C61 H95 1.088477
O63 C64 1.355332
C64 C66 1.377934
C64 C65 1.418736
C65 H86 1.080677
C65 C68 1.367314
C66 C67 1.409265
C66 H88 1.082900
C67 C69 1.429756
C67 C71 1.418174
C68 H87 1.083496
C68 C69 1.415862
C69 C70 1.413057
C70 C73 1.373258
C70 H91 1.084305
C71 H90 1.084295
C71 C72 1.372002
C72 C73 1.411581
C72 H89 1.084091
C73 H92 1.083490
C80 H81 1.080384

Total SCF energy

Value Units
Total Energy -3290.33010438 Eh
Nuclear Repulsion 9918.83288923 Eh
Electronic Energy -13209.16299361 Eh
One Electron Energy -24385.56942861 Eh
Two Electron Energy 11176.40643500 Eh
Potential Energy -6541.47725612 Eh
Kinetic Energy 3251.14715174 Eh
Virial Ratio 2.01205204

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-3

Dipole moment

NUC ELEC TOTAL
x 4.85947 -4.44090 0.41857
y -54.96121 52.94809 -2.01312
z 82.65148 -78.93174 3.71974
μ [Debye] 10.80318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3290.33010438 Eh
Dispersion correction -0.27417454 Eh
Final Single Point Energy -3290.86255773 Eh
Nuclear Repulsion 9918.83288923 Eh

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