GENERAL INFO

Title: T10_ligand_optimization_Singlet_State_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479432
Program: Orca 5.0.3 - RELEASE
Author: Sánchez Muñoz, Laura
Formula: C66H45N3O9P3Y
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 0

Bond distances

Atom1 Atom2 Distance
Y1 N81 2.649362
Y1 O41 2.295049
Y1 O82 2.455778
Y1 O83 2.297869
Y1 O124 2.409173
Y1 O125 2.304668
Y1 N123 2.605113
Y1 O40 2.460966
Y1 N39 2.605215
C2 O42 1.232219
C2 O41 1.267479
C2 C3 1.539157
C3 C7 1.428601
C3 N39 1.311940
C4 P43 1.810122
C4 N39 1.351641
C4 C5 1.366917
C5 C6 1.413279
C5 H24 1.082894
C6 C11 1.413631
C6 C7 1.428163
C7 C8 1.414975
C8 C9 1.372051
C8 H25 1.078811
C9 H26 1.082551
C9 C10 1.409928
C10 C11 1.370017
C10 H27 1.082782
C11 H28 1.083088
C12 P43 1.800676
C12 C17 1.395251
C12 C13 1.400227
C13 C14 1.386786
C13 H29 1.082912
C14 H30 1.082036
C14 C15 1.392377
C15 C16 1.389846
C15 H31 1.082796
C16 C17 1.390377
C16 H32 1.082596
C17 H33 1.081506
C18 P43 1.808610
C18 C19 1.397746
C18 C23 1.393545
C19 C20 1.386957
C19 H34 1.081673
C20 H35 1.081868
C20 C21 1.391374
C21 H36 1.082768
C21 C22 1.390393
C22 C23 1.390512
C22 H37 1.082294
C23 H38 1.081011
O40 P43 1.498399
C44 C45 1.534030
C44 C49 1.428303
C44 N81 1.311687
C45 O84 1.231500
C45 O83 1.268217
C46 N81 1.352785
C46 C47 1.365917
C46 P85 1.804337
C47 H66 1.082680
C47 C48 1.413930
C48 C53 1.413091
C48 C49 1.427870
C49 C50 1.414581
C50 C51 1.372098
C50 H67 1.078892
C51 H68 1.082526
C51 C52 1.409605
C52 C53 1.370306
C52 H69 1.082751
C53 H70 1.083076
C54 C55 1.400731
C54 P85 1.800325
C54 C59 1.395211
C55 C56 1.386843
C55 H71 1.083133
C56 C57 1.392333
C56 H72 1.082099
C57 H73 1.082775
C57 C58 1.389832
C58 H74 1.082572
C58 C59 1.390438
C59 H75 1.081276
C60 C61 1.397350
C60 P85 1.806959
C60 C65 1.394054
C61 H76 1.080921
C61 C62 1.386680
C62 H77 1.081972
C62 C63 1.391569
C63 C64 1.390203
C63 H78 1.082803
C64 C65 1.390298
C64 H79 1.082281
C65 H80 1.080991
O82 P85 1.499357
C86 C87 1.536530
C86 O125 1.267482
C86 O126 1.232131
C87 N123 1.312456
C87 C91 1.427991
C88 C89 1.366410
C88 N123 1.352938
C88 P127 1.808153
C89 H108 1.083013
C89 C90 1.413783
C90 C95 1.413367
C90 C91 1.427952
C91 C92 1.414960
C92 C93 1.371938
C92 H109 1.078918
C93 H110 1.082491
C93 C94 1.409944
C94 C95 1.370305
C94 H111 1.082750
C95 H112 1.083074
C96 P127 1.798462
C96 C101 1.395222
C96 C97 1.400452
C97 C98 1.386554
C97 H113 1.082791
C98 C99 1.392409
C98 H114 1.081949
C99 C100 1.390141
C99 H115 1.082833
C100 C101 1.390251
C100 H116 1.082567
C101 H117 1.081505
C102 C107 1.393541
C102 P127 1.807005
C102 C103 1.397707
C103 C104 1.386710
C103 H118 1.081448
C104 C105 1.391571
C104 H119 1.081928
C105 H120 1.082794
C105 C106 1.390138
C106 H121 1.082315
C106 C107 1.390471
C107 H122 1.080902
O124 P127 1.497144

Total SCF energy

Value Units
Total Energy -4445.46860123 Eh
Nuclear Repulsion 16393.19780643 Eh
Electronic Energy -20838.66640765 Eh
One Electron Energy -38786.29397555 Eh
Two Electron Energy 17947.62756790 Eh
Potential Energy -8846.54801900 Eh
Kinetic Energy 4401.07941777 Eh
Virial Ratio 2.01008598

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.66097 -1.48782 0.17315
y 3.64608 -3.65414 -0.00805
z 114.23199 -107.88833 6.34366
μ [Debye] 16.13032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4445.46860123 Eh
Dispersion correction -0.43827514 Eh
Final Single Point Energy -4445.9077167 Eh
Nuclear Repulsion 16393.19780643 Eh

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