GENERAL INFO

Title: enfumafungine_S-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315246
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C38H60O11
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.540546
C1 H51 1.091437
C1 H50 1.089696
C1 H52 1.088758
C2 C35 1.561665
C2 C3 1.546094
C2 C40 1.535200
C3 C4 1.527498
C3 C32 1.514358
C3 H53 1.100205
C4 C5 1.526895
C4 H55 1.092403
C4 H54 1.090906
C5 C6 1.540712
C5 H57 1.092169
C5 H56 1.092010
C6 C7 1.544575
C6 C25 1.543846
C6 H58 1.098558
C7 C9 1.544205
C7 C21 1.530485
C7 C8 1.529094
C8 H59 1.092002
C8 H61 1.089172
C8 H60 1.089139
C9 C27 1.522955
C9 O10 1.407712
C9 H62 1.103007
O10 C11 1.406888
C11 C12 1.515987
C11 O16 1.397611
C11 H63 1.097120
C12 C13 1.540276
C12 H65 1.093555
C12 H64 1.091394
C13 C14 1.534692
C13 O20 1.403941
C13 H66 1.093255
C14 C15 1.532880
C14 O19 1.401729
C14 H67 1.098182
C15 C17 1.522826
C15 O16 1.425305
C15 H68 1.102031
C17 O18 1.398685
C17 H70 1.098440
C17 H69 1.092220
O18 H71 0.964092
O19 H72 0.960871
O20 H73 0.960817
C21 O22 1.402238
C21 H75 1.099539
C21 H74 1.091401
O22 C23 1.404751
C23 C25 1.549860
C23 O24 1.377520
C23 H76 1.100142
O24 H77 0.962951
C25 C26 1.539683
C25 C32 1.531082
C26 C27 1.523278
C26 H78 1.094102
C26 H79 1.092500
C27 O28 1.437631
C27 H80 1.087994
O28 C29 1.328218
C29 C30 1.500134
C29 O31 1.205859
C30 H82 1.089898
C30 H81 1.089182
C30 H83 1.086270
C32 C33 1.332786
C33 C34 1.496318
C33 H84 1.083038
C34 C35 1.535197
C34 H85 1.096187
C34 H86 1.095987
C35 C36 1.566113
C35 C49 1.542946
C36 C37 1.562539
C36 C46 1.514373
C36 H87 1.089852
C37 C41 1.568593
C37 C39 1.536488
C37 C38 1.534265
C38 H88 1.090435
C38 H90 1.088614
C38 H89 1.083326
C39 C40 1.523926
C39 H91 1.093608
C39 H92 1.091612
C40 H93 1.093187
C40 H94 1.093037
C41 C42 1.555690
C41 C45 1.530468
C41 H95 1.097447
C42 C43 1.530103
C42 C44 1.528375
C42 H96 1.094339
C43 H99 1.091207
C43 H98 1.090608
C43 H97 1.089341
C44 H100 1.092486
C44 H102 1.091259
C44 H101 1.089896
C45 H103 1.091303
C45 H104 1.091089
C45 H105 1.087672
C46 O47 1.342156
C46 O48 1.202950
O47 H106 0.967201
C49 H107 1.089631
C49 H108 1.087547
C49 H109 1.086709

Total SCF energy

Value Units
Total Energy -2304.92386051 Eh
Nuclear Repulsion 7351.08128979 Eh
Electronic Energy -9656.00515029 Eh
One Electron Energy -17754.02857410 Eh
Two Electron Energy 8098.02342381 Eh
Potential Energy -4604.11092552 Eh
Kinetic Energy 2299.18706501 Eh
Virial Ratio 2.00249514
MP2 Energy -2309.370157 Eh
Dispersion correction -0.098445099 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 64.64629 -60.71713 3.92916
y 16.81377 -16.36160 0.45217
z 0.05416 0.88880 0.94296
μ [Debye] 10.33482

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.92386051 Eh
Nuclear Repulsion 7351.08128979 Eh
<S^2> 0.755 (expected value: 0.75)
MP2 Energy -2309.370157 Eh
Dispersion correction -0.098445099 Eh

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