GENERAL INFO

Title: enfumafungine_R-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315249
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C38H60O11
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.540739
C1 H50 1.090747
C1 H51 1.090026
C1 H52 1.088246
C2 C35 1.560477
C2 C3 1.547693
C2 C43 1.532074
C3 C4 1.533185
C3 C32 1.509978
C3 H53 1.099842
C4 C5 1.533047
C4 H55 1.091656
C4 H54 1.087239
C5 C6 1.532328
C5 H56 1.092109
C5 H57 1.090105
C6 C7 1.543522
C6 C25 1.541917
C6 H58 1.099238
C7 C8 1.543794
C7 C20 1.529986
C7 C24 1.528026
C8 C27 1.523816
C8 O9 1.407129
C8 H59 1.102873
O9 C10 1.407593
C10 C11 1.515626
C10 O19 1.396460
C10 H60 1.097167
C11 C12 1.539567
C11 H61 1.093448
C11 H62 1.091260
C12 C14 1.534290
C12 O13 1.404027
C12 H63 1.093361
O13 H64 0.961141
C14 C16 1.533005
C14 O15 1.401713
C14 H65 1.098370
O15 H66 0.961060
C16 C17 1.523267
C16 O19 1.425591
C16 H67 1.102224
C17 O18 1.398289
C17 H69 1.098693
C17 H68 1.092197
O18 H70 0.965135
C20 O21 1.411139
C20 H71 1.096761
C20 H72 1.091763
O21 C22 1.398110
C22 C25 1.536618
C22 O23 1.390641
C22 H73 1.099046
O23 H74 0.961447
C24 H75 1.092352
C24 H77 1.089187
C24 H76 1.088891
C25 C26 1.542375
C25 C32 1.526213
C26 C27 1.523993
C26 H79 1.094133
C26 H78 1.092630
C27 O28 1.437969
C27 H80 1.087829
O28 C29 1.327885
C29 C30 1.500683
C29 O31 1.205341
C30 H82 1.089886
C30 H83 1.089210
C30 H81 1.086306
C32 C33 1.332105
C33 C34 1.497792
C33 H84 1.086291
C34 C35 1.537660
C34 H85 1.096287
C34 H86 1.095538
C35 C37 1.561779
C35 C36 1.542314
C36 H88 1.089413
C36 H87 1.087833
C36 H89 1.086039
C37 C41 1.571437
C37 C38 1.515179
C37 H90 1.092171
C38 O39 1.340961
C38 O40 1.204217
O39 H91 0.967144
C41 C44 1.576695
C41 C42 1.542044
C41 C49 1.533705
C42 C43 1.523645
C42 H92 1.094559
C42 H93 1.091856
C43 H94 1.093569
C43 H95 1.093238
C44 C46 1.552639
C44 C45 1.532890
C44 H96 1.097003
C45 H99 1.090021
C45 H98 1.089203
C45 H97 1.085601
C46 C48 1.530467
C46 C47 1.527455
C46 H100 1.092556
C47 H103 1.091361
C47 H102 1.091102
C47 H101 1.089190
C48 H104 1.091605
C48 H106 1.091052
C48 H105 1.090730
C49 H107 1.089036
C49 H108 1.087822
C49 H109 1.086576

Total SCF energy

Value Units
Total Energy -2304.92609375 Eh
Nuclear Repulsion 7329.29699178 Eh
Electronic Energy -9634.22308553 Eh
One Electron Energy -17711.57242541 Eh
Two Electron Energy 8077.34933988 Eh
Potential Energy -4604.12101293 Eh
Kinetic Energy 2299.19491918 Eh
Virial Ratio 2.00249269
MP2 Energy -2309.37253165 Eh
Dispersion correction -0.098249339 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 65.88890 -61.49921 4.38970
y -19.39000 19.15596 -0.23404
z -9.04088 9.64951 0.60863
μ [Debye] 11.28015

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.92609375 Eh
Final Single Point Energy -2309.47078099
Nuclear Repulsion 7329.29699178 Eh
<S^2> 0.755 (expected value: 0.75)
MP2 Energy -2309.37253165 Eh
Dispersion correction -0.098249339 Eh

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