GENERAL INFO

Title: oxytetracycline_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446457
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C22H23N2O9
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 -1

Bond distances

Atom1 Atom2 Distance
O1 H41 0.964336
O1 C14 1.414052
O2 H42 0.979758
O2 C15 1.401227
O3 H43 0.966860
O3 C17 1.418297
O4 C19 1.243170
O5 C20 1.293497
O5 H51 1.032204
O6 C23 1.257313
O7 C22 1.222684
O8 H56 1.009637
O8 C30 1.331501
O9 C31 1.254317
N10 C28 1.444774
N10 C29 1.443545
N10 C16 1.446555
N11 H54 1.009091
N11 C31 1.326019
N11 H55 1.007932
C12 H34 1.097241
C12 C15 1.516407
C12 C16 1.552889
C12 C14 1.538582
C13 H35 1.099931
C13 C18 1.516061
C13 C14 1.537971
C13 C17 1.548984
C14 H36 1.095731
C15 C20 1.515520
C15 C19 1.542162
C16 C22 1.529406
C16 H37 1.098227
C17 C25 1.521769
C17 C21 1.533232
C18 C19 1.401454
C18 C23 1.417265
C20 C24 1.378904
C21 C27 1.386629
C21 C26 1.405078
C22 C24 1.454390
C23 C26 1.482980
C24 C31 1.468400
C25 H38 1.089175
C25 H40 1.090062
C25 H39 1.088399
C26 C30 1.411946
C27 H44 1.080132
C27 C32 1.391728
C28 H46 1.092066
C28 H45 1.098364
C28 H47 1.089102
C29 H50 1.091789
C29 H48 1.100923
C29 H49 1.090858
C30 C33 1.394946
C32 C33 1.378842
C32 H52 1.083030
C33 H53 1.083134

Solvation input

CPCM Dielectric -0.11599894Eh

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 -1639.09351803 Eh
Nuclear Repulsion 3778.19640681 Eh
Electronic Energy -5417.28992484 Eh
One Electron Energy -9787.46122785 Eh
Two Electron Energy 4370.17130301 Eh
Potential Energy -3271.46396714 Eh
Kinetic Energy 1632.37044912 Eh
Virial Ratio 2.00411859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.70618 -0.34822 0.35797
y -0.40719 -1.57240 -1.97958
z 23.63712 -19.62945 4.00767
μ [Debye] 11.39801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1639.09351803 Eh
Dispersion correction -0.03772522 Eh
Final Single Point Energy -1639.13124324 Eh
CPCM Dielectric -0.11599894 Eh
Nuclear Repulsion 3778.19640681 Eh

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