GENERAL INFO

Title: bromuconazole_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438601
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 1.972218
Cl2 C14 1.735265
Cl3 C19 1.728528
O4 C8 1.416459
O4 C12 1.412099
N5 N6 1.336604
N5 C11 1.442828
N5 C18 1.334094
N6 C20 1.306413
N7 C20 1.346386
N7 C18 1.310768
C8 C11 1.536786
C8 C9 1.553132
C8 C13 1.525413
C9 C10 1.519596
C9 H21 1.091036
C9 H22 1.087932
C10 C12 1.508654
C10 H23 1.087912
C11 H25 1.086480
C11 H24 1.089637
C12 H27 1.098411
C12 H26 1.088548
C13 C14 1.393276
C13 C15 1.392357
C14 C16 1.385807
C15 C17 1.384603
C15 H28 1.079834
C16 H29 1.080986
C16 C19 1.383150
C17 C19 1.382346
C17 H30 1.080883
C18 H31 1.077705
C20 H32 1.078736

Solvation input

CPCM Dielectric -0.02610070Eh

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 -4236.78734819 Eh
Nuclear Repulsion 2325.46407819 Eh
Electronic Energy -6562.25142638 Eh
One Electron Energy -10490.44734511 Eh
Two Electron Energy 3928.19591873 Eh
Potential Energy -8465.50002787 Eh
Kinetic Energy 4228.71267968 Eh
Virial Ratio 2.00190949
Dispersion correction -0.020849447 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.23888 -29.48391 -1.24502
y -6.66674 8.53956 1.87282
z -4.77292 3.92015 -0.85277
μ [Debye] 6.11341

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78734819 Eh
Final Single Point Energy -4236.80819764
CPCM Dielectric -0.0261007 Eh
Nuclear Repulsion 2325.46407819 Eh
Dispersion correction -0.020849447 Eh

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