GENERAL INFO

Title: oxytetracycline_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396034
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 H41 0.963597
O1 C14 1.415247
O2 H42 0.966009
O2 C15 1.402282
O3 H43 0.965426
O3 C17 1.421036
O4 C19 1.245108
O5 C20 1.289805
O5 H51 1.045336
O6 C23 1.319678
O6 H52 1.011216
O7 C22 1.227006
O8 H57 0.971267
O8 C30 1.341499
O9 C31 1.258809
N10 C16 1.453269
N10 C28 1.447080
N10 C29 1.448048
N11 C31 1.321326
N11 H56 1.008523
N11 H55 1.009150
C12 C15 1.520984
C12 H34 1.096170
C12 C16 1.534658
C12 C14 1.537929
C13 C14 1.545796
C13 H35 1.097148
C13 C18 1.507840
C13 C17 1.545109
C14 H36 1.093276
C15 C20 1.508636
C15 C19 1.526204
C16 C22 1.532689
C16 H37 1.097450
C17 C21 1.531903
C17 C25 1.521626
C18 C23 1.378148
C18 C19 1.418888
C20 C24 1.379204
C21 C27 1.380768
C21 C26 1.411673
C22 C24 1.447464
C23 C26 1.449107
C24 C31 1.469490
C25 H40 1.088222
C25 H39 1.088999
C25 H38 1.089313
C26 C30 1.410224
C27 H44 1.079432
C27 C32 1.392918
C28 H47 1.091912
C28 H46 1.096287
C28 H45 1.090231
C29 H50 1.091234
C29 H49 1.090705
C29 H48 1.097522
C30 C33 1.393611
C32 H53 1.082026
C32 C33 1.376744
C33 H54 1.082241

Solvation input

CPCM Dielectric -0.06851560Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1639.56578493 Eh
Nuclear Repulsion 3814.53828562 Eh
Electronic Energy -5454.10407054 Eh
One Electron Energy -9830.63585142 Eh
Two Electron Energy 4376.53178088 Eh
Potential Energy -3272.31582607 Eh
Kinetic Energy 1632.75004114 Eh
Virial Ratio 2.00417440
Dispersion correction -0.038419525 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.98990 3.62127 -0.36863
y 0.82632 -0.90206 -0.07574
z 25.18587 -24.00138 1.18449
μ [Debye] 3.15904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1639.56578493 Eh
Final Single Point Energy -1639.60420445
CPCM Dielectric -0.0685156 Eh
Nuclear Repulsion 3814.53828562 Eh
Dispersion correction -0.038419525 Eh

Report data Creative Commons License
This HTML file Creative Commons License