Title: Afidopyropen_CONF132_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351820
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C33H39NO9
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C27 1.317546
O1 C15 1.458011
O2 C28 1.327977
O2 C19 1.435482
O3 C18 1.407255
O3 H66 0.962966
O4 C21 1.412813
O4 H67 0.963870
O5 C23 1.429015
O5 C34 1.327501
O6 C36 1.340948
O6 C29 1.370253
O7 C28 1.209439
O8 C29 1.212945
O9 C34 1.209194
N10 C41 1.321626
N10 C43 1.328554
C11 C13 1.561897
C11 C22 1.538865
C11 C12 1.559875
C11 C17 1.538043
C12 C16 1.526815
C12 C14 1.552567
C12 H44 1.099659
C13 C15 1.542064
C13 C21 1.534532
C13 H45 1.099459
C14 C24 1.532475
C14 C19 1.537783
C14 C23 1.541429
C15 C18 1.531627
C15 C25 1.523027
C16 H47 1.090487
C16 C18 1.521809
C16 H46 1.092129
C17 C20 1.522823
C17 H49 1.092676
C17 H48 1.095961
C18 H50 1.101217
C19 C20 1.514466
C19 H51 1.091970
C20 H52 1.092496
C20 H53 1.093229
C21 H54 1.096618
C21 C26 1.503093
C22 H55 1.087802
C22 H57 1.084776
C22 H56 1.088699
C23 H58 1.090848
C23 H59 1.089427
C24 H60 1.090830
C24 H61 1.086597
C24 H62 1.091147
C25 H63 1.088089
C25 H65 1.087460
C25 H64 1.089112
C26 C29 1.424140
C26 C27 1.365751
C27 C31 1.427574
C28 C30 1.476534
C30 C32 1.507765
C30 H68 1.082362
C30 C33 1.509409
C31 H69 1.079944
C31 C36 1.347069
C32 H71 1.081812
C32 H70 1.082308
C32 C33 1.480166
C33 H72 1.081815
C33 H73 1.082435
C34 C35 1.476447
C35 H74 1.082292
C35 C37 1.510849
C35 C38 1.508900
C36 C39 1.464633
C37 H76 1.082015
C37 H75 1.081980
C37 C38 1.481009
C38 H77 1.081912
C38 H78 1.081984
C39 C40 1.394685
C39 C41 1.396530
C40 H79 1.081411
C40 C42 1.383292
C41 H80 1.084054
C42 H81 1.081192
C42 C43 1.384842
C43 H82 1.083951

Solvation input

CPCM Dielectric -0.05977282Eh

Parameters:

Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):

O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2013.00926924 Eh
Nuclear Repulsion 5460.22719827 Eh
Electronic Energy -7473.23646751 Eh
One Electron Energy -13613.63039845 Eh
Two Electron Energy 6140.39393094 Eh
Potential Energy -4017.22562590 Eh
Kinetic Energy 2004.21635666 Eh
Virial Ratio 2.00438721
Dispersion correction -0.054849761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 46.55830 -44.33918 2.21913
y 10.55025 -10.83140 -0.28116
z -3.35491 3.34088 -0.01403
μ [Debye] 5.68577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2013.00926924 Eh
Final Single Point Energy -2013.064119
CPCM Dielectric -0.05977282 Eh
Nuclear Repulsion 5460.22719827 Eh
Dispersion correction -0.054849761 Eh

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