GENERAL INFO

Title: bromuconazole_trans_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438578
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 1.946457
Cl2 C14 1.735863
Cl3 C19 1.727306
O4 C12 1.414084
O4 C8 1.417996
N5 N6 1.335817
N5 C18 1.334227
N5 C11 1.442105
N6 C20 1.306612
N7 C18 1.309811
N7 C20 1.346055
C8 C11 1.535555
C8 C13 1.524456
C8 C9 1.552653
C9 H21 1.088520
C9 H22 1.089709
C9 C10 1.520885
C10 H23 1.090642
C10 C12 1.513650
C11 H25 1.089045
C11 H24 1.087862
C12 H27 1.089016
C12 H26 1.096552
C13 C14 1.395003
C13 C15 1.392942
C14 C16 1.386417
C15 H28 1.079891
C15 C17 1.384564
C16 C19 1.383125
C16 H29 1.080988
C17 C19 1.382675
C17 H30 1.080756
C18 H31 1.078889
C20 H32 1.078632

Solvation input

CPCM Dielectric -0.02743558Eh

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 -4236.78648681 Eh
Nuclear Repulsion 2272.44140239 Eh
Electronic Energy -6509.22788920 Eh
One Electron Energy -10383.66021688 Eh
Two Electron Energy 3874.43232769 Eh
Potential Energy -8465.50178449 Eh
Kinetic Energy 4228.71529768 Eh
Virial Ratio 2.00190866
Dispersion correction -0.019992900 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.88338 12.24642 0.36304
y 33.63623 -34.25250 -0.61628
z -16.23084 17.28348 1.05265
μ [Debye] 3.23484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78648681 Eh
Final Single Point Energy -4236.80647971
CPCM Dielectric -0.02743558 Eh
Nuclear Repulsion 2272.44140239 Eh
Dispersion correction -0.019992900 Eh

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