GENERAL INFO

Title: T11_ligand_optimization_Singlet_State_PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479430
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 O126 2.425262
Y1 O40 2.268067
Y1 O124 2.292097
Y1 O84 2.448986
Y1 N81 2.639095
Y1 O82 2.294371
Y1 O42 2.445775
Y1 N39 2.617225
C2 O41 1.235331
C2 O40 1.286631
C2 C3 1.529348
C3 C4 1.379885
C3 N39 1.359251
C4 H24 1.091578
C4 C5 1.412403
C5 C6 1.420231
C5 C10 1.437544
C6 C7 1.377356
C6 H25 1.091608
C7 C8 1.415768
C7 H26 1.091137
C8 C9 1.378712
C8 H27 1.090988
C9 C10 1.418561
C9 H28 1.089167
C10 C11 1.425640
C11 N39 1.323766
C11 P43 1.836319
C12 P43 1.806780
C12 C17 1.402291
C12 C13 1.405712
C13 C14 1.393619
C13 H29 1.092448
C14 H30 1.090702
C14 C15 1.397629
C15 H31 1.091414
C15 C16 1.397228
C16 H32 1.091244
C16 C17 1.395706
C17 H33 1.091373
C18 C19 1.405012
C18 C23 1.400992
C18 P43 1.811786
C19 C20 1.393434
C19 H34 1.092020
C20 C21 1.397468
C20 H35 1.091363
C21 H36 1.090796
C21 C22 1.395421
C22 C23 1.394925
C22 H37 1.090793
C23 H38 1.090040
O42 P43 1.512988
C44 O82 1.284483
C44 C45 1.524655
C44 O83 1.240132
C45 C46 1.380324
C45 N81 1.357672
C46 H66 1.091144
C46 C47 1.412583
C47 C52 1.437161
C47 C48 1.420195
C48 H67 1.091501
C48 C49 1.377452
C49 C50 1.415982
C49 H68 1.091089
C50 H69 1.090968
C50 C51 1.378533
C51 H70 1.089457
C51 C52 1.417716
C52 C53 1.423214
C53 N81 1.323120
C53 P85 1.834504
C54 C55 1.405686
C54 P85 1.813241
C54 C59 1.400661
C55 H71 1.093149
C55 C56 1.393770
C56 H72 1.091325
C56 C57 1.398231
C57 C58 1.396699
C57 H73 1.091292
C58 C59 1.395966
C58 H74 1.091019
C59 H75 1.091411
C60 C65 1.406936
C60 P85 1.801946
C60 C61 1.401561
C61 C62 1.395375
C61 H76 1.090207
C62 H77 1.089765
C62 C63 1.395211
C63 H78 1.091438
C63 C64 1.399127
C64 C65 1.392193
C64 H79 1.091002
C65 H80 1.091928
O84 P85 1.513486
C86 O125 1.237320
C86 O124 1.285980
C86 C87 1.527031
C87 C88 1.379142
C87 N123 1.358917
C88 H108 1.090799
C88 C89 1.411208
C89 C94 1.437297
C89 C90 1.419915
C90 H109 1.091615
C90 C91 1.377275
C91 H110 1.091196
C91 C92 1.415504
C92 C93 1.379315
C92 H111 1.091093
C93 C94 1.419546
C93 H112 1.089581
C94 C95 1.427060
C95 N123 1.323190
C95 P127 1.841623
C96 C101 1.403153
C96 P127 1.809968
C96 C97 1.402401
C97 H113 1.089555
C97 C98 1.393864
C98 C99 1.395626
C98 H114 1.090680
C99 H115 1.091047
C99 C100 1.397561
C100 H116 1.091013
C100 C101 1.394537
C101 H117 1.090556
C102 C107 1.400642
C102 P127 1.812267
C102 C103 1.404959
C103 C104 1.393266
C103 H118 1.092750
C104 H119 1.091644
C104 C105 1.398491
C105 H120 1.091515
C105 C106 1.396702
C106 C107 1.396607
C106 H121 1.091288
C107 H122 1.091645
O126 P127 1.510290

Total SCF energy

Value Units
Total Energy -4442.26456148 Eh
Nuclear Repulsion 16634.86079789 Eh
Electronic Energy -21077.12535937 Eh
One Electron Energy -39262.99415916 Eh
Two Electron Energy 18185.86879979 Eh
Potential Energy -8854.49485684 Eh
Kinetic Energy 4412.23029536 Eh
Virial Ratio 2.00680705

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.94140 11.48675 -0.45465
y -12.87360 11.95001 -0.92359
z 136.54169 -128.95042 7.59127
μ [Debye] 19.47208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4442.26456148 Eh
Dispersion correction -0.26808275 Eh
Final Single Point Energy -4443.28883656 Eh
Nuclear Repulsion 16634.86079789 Eh

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