Title: blasticidin-S_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396268
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C17H26N8O5
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 C15 1.398787
O1 C17 1.392013
O2 C22 1.212260
O3 C24 1.311340
O3 H51 1.025228
O4 C24 1.202292
O5 C26 1.213576
N6 C14 1.440075
N6 C22 1.360722
N6 H40 1.006884
N7 C17 1.463277
N7 C26 1.417715
N7 C25 1.348495
N8 H44 1.012611
N8 H45 1.010433
N8 C16 1.455507
N9 C28 1.363310
N9 C23 1.450640
N9 C27 1.446970
N10 C30 1.306570
N10 C26 1.352363
N11 H52 1.005218
N11 H53 1.004702
N11 C28 1.374673
N12 C28 1.287052
N12 H54 1.010719
N13 C30 1.346897
N13 H56 1.001552
N13 H55 1.004138
C14 C19 1.501004
C14 H31 1.093962
C14 C15 1.542772
C15 C24 1.523457
C15 H32 1.101303
C16 C20 1.531899
C16 H33 1.094836
C16 C18 1.536004
C17 H34 1.097155
C17 C21 1.499614
C18 C22 1.514865
C18 H36 1.092319
C18 H35 1.092689
C19 C21 1.324744
C19 H37 1.083940
C20 H38 1.089876
C20 H39 1.097060
C20 C23 1.525178
C21 H41 1.081732
C23 H43 1.090225
C23 H42 1.093353
C25 C29 1.350505
C25 H46 1.079880
C27 H47 1.092004
C27 H48 1.093927
C27 H49 1.087369
C29 C30 1.427433
C29 H50 1.079436

Total SCF energy

Value Units
Total Energy -1477.81715289 Eh
Nuclear Repulsion 3056.43274568 Eh
Electronic Energy -4534.24989856 Eh
One Electron Energy -8094.69753310 Eh
Two Electron Energy 3560.44763453 Eh
Potential Energy -2949.55887567 Eh
Kinetic Energy 1471.74172279 Eh
Virial Ratio 2.00412805
Dispersion correction -0.031776911 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -37.51726 35.01579 -2.50146
y 15.68293 -12.64301 3.03991
z 0.04147 0.02377 0.06523
μ [Debye] 10.00793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1477.81715289 Eh
Final Single Point Energy -1477.8489298
Nuclear Repulsion 3056.43274568 Eh
Dispersion correction -0.031776911 Eh

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