Title: blasticidin-S_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396273
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 C17 1.397423
O1 C15 1.407439
O2 C22 1.216358
O3 H51 0.966418
O3 C24 1.331201
O4 C24 1.200712
O5 C26 1.215065
N6 C14 1.444119
N6 H40 1.028416
N6 C22 1.354244
N7 C26 1.418740
N7 C17 1.467258
N7 C25 1.350382
N8 H45 1.023849
N8 C16 1.457313
N8 H44 1.013453
N9 C28 1.373991
N9 C27 1.439176
N9 C23 1.445899
N10 C30 1.306572
N10 C26 1.349449
N11 H52 1.004617
N11 H53 1.010852
N11 C28 1.373487
N12 C28 1.287426
N12 H54 1.011277
N13 C30 1.342757
N13 H55 1.004406
N13 H56 1.001629
C14 H31 1.090724
C14 C19 1.499924
C14 C15 1.528456
C15 C24 1.523152
C15 H32 1.094382
C16 C18 1.538330
C16 H33 1.095559
C16 C20 1.528313
C17 H34 1.090996
C17 C21 1.497958
C18 C22 1.522231
C18 H36 1.090161
C18 H35 1.095587
C19 H37 1.082202
C19 C21 1.325347
C20 C23 1.529612
C20 H39 1.096597
C20 H38 1.095537
C21 H41 1.083945
C23 H43 1.088081
C23 H42 1.094295
C25 C29 1.348312
C25 H46 1.082416
C27 H47 1.096776
C27 H49 1.088585
C27 H48 1.092126
C29 H50 1.079598
C29 C30 1.429005

Total SCF energy

Value Units
Total Energy -1477.81580890 Eh
Nuclear Repulsion 3265.88770396 Eh
Electronic Energy -4743.70351286 Eh
One Electron Energy -8513.47072730 Eh
Two Electron Energy 3769.76721444 Eh
Potential Energy -2949.56562685 Eh
Kinetic Energy 1471.74981795 Eh
Virial Ratio 2.00412162
Dispersion correction -0.036285458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -19.91244 21.75072 1.83827
y 16.79187 -17.18388 -0.39202
z -0.39673 0.27456 -0.12217
μ [Debye] 4.78767

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1477.8158089 Eh
Final Single Point Energy -1477.85209435
Nuclear Repulsion 3265.88770396 Eh
Dispersion correction -0.036285458 Eh

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