Title: ipconazole_RRS_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/208325
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C18H24ClN3O
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C23 1.734476
O2 C6 1.403904
O2 H35 0.963719
N3 C12 1.444628
N3 N4 1.335964
N3 C17 1.333049
N4 C22 1.309340
N5 C22 1.345400
N5 C17 1.312634
C6 C12 1.553886
C6 C7 1.550345
C6 C8 1.539590
C7 C9 1.538235
C7 C11 1.533239
C7 H24 1.098093
C8 C10 1.528026
C8 C13 1.527117
C8 H25 1.097364
C9 C10 1.542356
C9 H27 1.093573
C9 H26 1.089791
C10 H28 1.093975
C10 H29 1.089960
C11 C15 1.527563
C11 C14 1.527049
C11 H30 1.096799
C12 H31 1.089916
C12 H32 1.089340
C13 C16 1.503495
C13 H34 1.092830
C13 H33 1.092823
C14 H37 1.092338
C14 H36 1.092033
C14 H38 1.091837
C15 H41 1.093199
C15 H39 1.091697
C15 H40 1.090820
C16 C19 1.393256
C16 C18 1.391865
C17 H42 1.078533
C18 C20 1.387714
C18 H43 1.083431
C19 C21 1.386235
C19 H44 1.083782
C20 C23 1.384996
C20 H45 1.081806
C21 C23 1.386142
C21 H46 1.081771
C22 H47 1.078928

Solvation input

CPCM Dielectric -0.02644545Eh

Parameters:

Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1400.16696479 Eh
Nuclear Repulsion 2095.71942870 Eh
Electronic Energy -3495.88639349 Eh
One Electron Energy -6075.28241411 Eh
Two Electron Energy 2579.39602062 Eh
Potential Energy -2795.39835320 Eh
Kinetic Energy 1395.23138840 Eh
Virial Ratio 2.00353746
Dispersion correction -0.026570981 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -43.48786 41.74098 -1.74688
y -5.38616 6.00722 0.62105
z 1.88709 -2.98987 -1.10279
μ [Debye] 5.48313

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1400.16696479 Eh
CPCM Dielectric -0.02644545 Eh
Nuclear Repulsion 2095.7194287 Eh
Dispersion correction -0.026570981 Eh

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