GENERAL INFO

Title: bromuconazole_cis_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438596
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H12BrCl2N3O
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
Br1 C10 1.966199
Cl2 C14 1.737495
Cl3 C19 1.727429
O4 C12 1.411249
O4 C8 1.410970
N5 C11 1.439935
N5 C18 1.334958
N5 N6 1.334059
N6 C20 1.306628
N7 C20 1.345757
N7 C18 1.308544
C8 C11 1.535766
C8 C13 1.530361
C8 C9 1.556764
C9 H21 1.089807
C9 H22 1.087995
C9 C10 1.522766
C10 H23 1.087907
C10 C12 1.511259
C11 H24 1.087348
C11 H25 1.089659
C12 H26 1.088418
C12 H27 1.098915
C13 C15 1.392375
C13 C14 1.395217
C14 C16 1.386256
C15 H28 1.080269
C15 C17 1.384738
C16 C19 1.383218
C16 H29 1.080931
C17 C19 1.382746
C17 H30 1.080809
C18 H31 1.078894
C20 H32 1.078571

Solvation input

CPCM Dielectric -0.03108980Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4236.78592746 Eh
Nuclear Repulsion 2329.28321615 Eh
Electronic Energy -6566.06914360 Eh
One Electron Energy -10498.17909375 Eh
Two Electron Energy 3932.10995015 Eh
Potential Energy -8465.48739807 Eh
Kinetic Energy 4228.70147061 Eh
Virial Ratio 2.00191181
Dispersion correction -0.020265956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.28433 -22.25527 1.02906
y 1.33142 0.90554 2.23696
z -3.44930 3.12018 -0.32912
μ [Debye] 6.31435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78592746 Eh
Final Single Point Energy -4236.80619341
CPCM Dielectric -0.0310898 Eh
Nuclear Repulsion 2329.28321615 Eh
Dispersion correction -0.020265956 Eh

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