GENERAL INFO

Title: NMR_3aq@CB7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328422
Program: Orca 5.0.4 - RELEASE
Author: Novotny, Jan
Formula: C53H59N31O15Pt
Calculation type: Single point
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
Pt1 N6 2.075286
Pt1 O10 2.113401
Pt1 N13 2.052759
Pt1 N2 2.042731
N2 H5 1.016043
N2 H3 1.017033
N2 H4 1.017113
N6 H9 1.017049
N6 H8 1.016668
N6 H7 1.016376
O10 H11 0.966406
O10 H12 0.966354
N13 C18 1.346651
N13 C14 1.346478
C14 H19 1.079327
C14 C15 1.378901
C15 H20 1.079378
C15 C16 1.399529
C16 C23 1.476191
C16 C17 1.399490
C17 C18 1.378830
C17 H21 1.079385
C18 H22 1.079371
C23 C28 1.400490
C23 C24 1.400516
C24 H29 1.081349
C24 C25 1.388208
C25 H30 1.081588
C25 C26 1.391427
C26 C27 1.391376
C26 H31 1.081640
C27 H32 1.081593
C27 C28 1.388208
C28 H33 1.081329
N34 C35 1.446072
N34 C38 1.449034
N34 C50 1.376449
C35 H36 1.086341
C35 N67 1.446524
C35 H37 1.092630
C38 H39 1.091958
C38 C47 1.555676
C38 N40 1.450328
N40 C44 1.377407
N40 C41 1.446875
C41 H42 1.086341
C41 H43 1.092595
C41 N64 1.446413
C44 O45 1.221269
C44 N46 1.376810
N46 C149 1.446390
N46 C47 1.448607
C47 H48 1.091887
C47 N49 1.450604
N49 C143 1.446464
N49 C50 1.376878
C50 O51 1.221364
N52 C68 1.376904
N52 C56 1.449704
N52 C53 1.446581
C53 H55 1.092556
C53 H54 1.086332
C53 N85 1.446162
C56 C65 1.555861
C56 N58 1.449658
C56 H57 1.092022
N58 C62 1.376915
N58 C59 1.446302
C59 H60 1.086213
C59 N82 1.446962
C59 H61 1.092690
C62 O63 1.221426
C62 N64 1.376883
N64 C65 1.449814
C65 H66 1.091925
C65 N67 1.449780
N67 C68 1.376743
C68 O69 1.221304
N70 C71 1.446211
N70 C86 1.376806
N70 C74 1.449759
C71 H72 1.086280
C71 H73 1.092845
C71 N103 1.446730
C74 N76 1.450035
C74 H75 1.092079
C74 C83 1.555747
N76 C80 1.377169
N76 C77 1.446865
C77 H78 1.086331
C77 H79 1.092926
C77 N100 1.446085
C80 O81 1.221185
C80 N82 1.376844
N82 C83 1.449742
C83 H84 1.091957
C83 N85 1.449816
N85 C86 1.376938
C86 O87 1.221383
N88 C89 1.446581
N88 C92 1.449939
N88 C104 1.376656
C89 H91 1.092594
C89 N121 1.446679
C89 H90 1.086334
C92 H93 1.091927
C92 N94 1.449833
C92 C101 1.556052
N94 C98 1.376587
N94 C95 1.446526
C95 H97 1.092457
C95 H96 1.086348
C95 N118 1.446354
C98 O99 1.221405
C98 N100 1.376571
N100 C101 1.450014
C101 N103 1.449595
C101 H102 1.091962
N103 C104 1.377130
C104 O105 1.221344
N106 C110 1.448611
N106 C107 1.446331
N106 C122 1.376936
C107 H109 1.092534
C107 H108 1.086282
C107 N139 1.446412
C110 H111 1.091969
C110 C119 1.555384
C110 N112 1.450802
N112 C116 1.377201
N112 C113 1.446974
C113 H114 1.086283
C113 H115 1.092811
C113 N136 1.446488
C116 O117 1.221325
C116 N118 1.376755
N118 C119 1.448630
C119 H120 1.091894
C119 N121 1.450351
N121 C122 1.377270
C122 O123 1.221458
N124 C128 1.450192
N124 C125 1.446719
N124 C140 1.376806
C125 H126 1.086338
C125 N157 1.446049
C125 H127 1.092550
C128 H129 1.092287
C128 N130 1.449382
C128 C137 1.555597
N130 C134 1.377154
N130 C131 1.446208
C131 H132 1.086342
C131 N154 1.446981
C131 H133 1.092748
C134 O135 1.221418
C134 N136 1.377032
N136 C137 1.450062
C137 H138 1.091961
C137 N139 1.449520
N139 C140 1.376580
C140 O141 1.221329
N142 C158 1.377037
N142 C146 1.450484
N142 C143 1.446217
C143 H144 1.086325
C143 H145 1.092737
C146 H147 1.091919
C146 C155 1.555494
C146 N148 1.449152
N148 C149 1.446320
N148 C152 1.376627
C149 H150 1.086338
C149 H151 1.092504
C152 N154 1.376756
C152 O153 1.221318
N154 C155 1.450546
C155 H156 1.091850
C155 N157 1.449263
N157 C158 1.376795
C158 O159 1.221499

Solvation input

CPCM Dielectric -0.38928945Eh

Parameters:
Epsilon 80.4000
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
Pt 2.0640
N 1.8600
H 1.3200
O 1.8240
C 2.0400

Total SCF energy

Value Units
Total Energy -4999.72761037 Eh
Nuclear Repulsion 24469.42561521 Eh
Electronic Energy -29469.15322558 Eh
One Electron Energy -55583.35526668 Eh
Two Electron Energy 26114.20204109 Eh
Potential Energy -9899.59442073 Eh
Kinetic Energy 4899.86681035 Eh
Virial Ratio 2.02038031
Dispersion correction -0.494766100 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.33760 1.18453 -0.15307
y 4.17712 -3.96472 0.21240
z -566.68945 577.82749 11.13804
μ [Debye] 28.31847

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
H(18) 64.678 -41.690 22.988
H(19) 69.523 -45.350 24.173
H(20) 69.460 -45.288 24.172
H(21) 64.621 -41.662 22.959
H(28) 63.623 -40.005 23.618
H(29) 43.398 -19.862 23.536
H(30) 36.976 -13.316 23.660
H(31) 43.475 -19.900 23.575
H(32) 63.846 -40.028 23.818

Final results

Total Energy -4999.72761037 Eh
Final Single Point Energy -5000.22237647
CPCM Dielectric -0.38928945 Eh
Nuclear Repulsion 24469.42561521 Eh
Dispersion correction -0.494766100 Eh

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