GENERAL INFO

Title: validamycin_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400697
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H35NO13
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 C23 1.377264
O1 C17 1.422175
O2 H52 0.963992
O2 C19 1.409433
O3 H53 0.967221
O3 C20 1.412653
O4 C30 1.415641
O4 C23 1.415121
O5 H57 0.963720
O5 C22 1.416430
O6 H60 0.973393
O6 C24 1.406745
O7 C25 1.401484
O7 H63 0.976566
O8 H64 0.963983
O8 C26 1.409300
O9 C27 1.408573
O9 H65 0.962730
O10 H66 0.962694
O10 C29 1.411337
O11 H67 0.962638
O11 C31 1.414017
O12 C33 1.405539
O12 H68 0.963715
O13 C34 1.412648
O13 H69 0.962704
N14 C15 1.459026
N14 C21 1.463681
N14 H42 1.013506
C15 C19 1.523017
C15 H35 1.100253
C15 C18 1.525093
C16 C17 1.527258
C16 C22 1.528918
C16 C18 1.528262
C16 H36 1.095327
C17 C20 1.530584
C17 H37 1.100858
C18 H39 1.092447
C18 H38 1.095452
C19 H40 1.101401
C19 C20 1.525998
C20 H41 1.099288
C21 H43 1.093915
C21 C24 1.534047
C21 C28 1.499445
C22 H45 1.096950
C22 H44 1.092919
C23 H46 1.103523
C23 C25 1.527251
C24 H47 1.096344
C24 C26 1.524953
C25 C27 1.523233
C25 H48 1.102443
C26 H49 1.102880
C26 C31 1.520274
C27 H50 1.101868
C27 C29 1.522889
C28 H51 1.086235
C28 C32 1.332589
C29 C30 1.529032
C29 H54 1.100519
C30 C33 1.526922
C30 H55 1.101252
C31 C32 1.507670
C31 H56 1.101553
C32 C34 1.505774
C33 H58 1.093066
C33 H59 1.099115
C34 H62 1.096363
C34 H61 1.091880

Solvation input

CPCM Dielectric -0.07670392Eh

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 -1816.14251689 Eh
Nuclear Repulsion 4082.28983710 Eh
Electronic Energy -5898.43235399 Eh
One Electron Energy -10612.24624148 Eh
Two Electron Energy 4713.81388749 Eh
Potential Energy -3624.53373744 Eh
Kinetic Energy 1808.39122055 Eh
Virial Ratio 2.00428629
Dispersion correction -0.042745161 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.72243 4.09565 0.37322
y -6.21601 5.02455 -1.19146
z 2.15124 -2.90597 -0.75473
μ [Debye] 3.70832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1816.14251689 Eh
Final Single Point Energy -1816.18526205
CPCM Dielectric -0.07670392 Eh
Nuclear Repulsion 4082.2898371 Eh
Dispersion correction -0.042745161 Eh

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