GENERAL INFO

Title: oxytetracycline_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396042
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C22H24N2O9
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 C14 1.411687
O1 H41 0.963847
O2 H42 0.966394
O2 C15 1.400580
O3 H43 0.964194
O3 C17 1.418959
O4 C19 1.245135
O5 C20 1.288538
O5 H51 1.046863
O6 C23 1.318729
O6 H52 1.014736
O7 C22 1.225103
O8 H57 0.971538
O8 C30 1.336165
O9 C31 1.255906
N10 C16 1.447551
N10 C29 1.444731
N10 C28 1.445145
N11 C31 1.322254
N11 H56 1.008368
N11 H55 1.010029
C12 C15 1.520422
C12 H34 1.095355
C12 C16 1.535936
C12 C14 1.538124
C13 C18 1.506525
C13 C14 1.555431
C13 H35 1.097799
C13 C17 1.539666
C14 H36 1.090056
C15 C20 1.507766
C15 C19 1.526759
C16 C22 1.533591
C16 H37 1.097640
C17 C25 1.524363
C17 C21 1.531236
C18 C23 1.376440
C18 C19 1.417268
C20 C24 1.378992
C21 C26 1.411628
C21 C27 1.380403
C22 C24 1.448946
C23 C26 1.449101
C24 C31 1.470928
C25 H38 1.088347
C25 H40 1.089950
C25 H39 1.090994
C26 C30 1.409434
C27 H44 1.079772
C27 C32 1.394258
C28 H46 1.091957
C28 H45 1.090896
C28 H47 1.098296
C29 H50 1.090282
C29 H49 1.092739
C29 H48 1.096823
C30 C33 1.395605
C32 H53 1.082494
C32 C33 1.375719
C33 H54 1.082667

Solvation input

CPCM Dielectric -0.04928177Eh

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 -1639.56750989 Eh
Nuclear Repulsion 3816.90637056 Eh
Electronic Energy -5456.47388045 Eh
One Electron Energy -9836.37840462 Eh
Two Electron Energy 4379.90452417 Eh
Potential Energy -3272.35558264 Eh
Kinetic Energy 1632.78807275 Eh
Virial Ratio 2.00415206
Dispersion correction -0.038169809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.70742 4.12047 -1.58694
y 1.72696 -1.49218 0.23478
z 24.73220 -23.94265 0.78954
μ [Debye] 4.54470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1639.56750989 Eh
Final Single Point Energy -1639.6056797
CPCM Dielectric -0.04928177 Eh
Nuclear Repulsion 3816.90637056 Eh
Dispersion correction -0.038169809 Eh

Report data Creative Commons License
This HTML file Creative Commons License