GENERAL INFO

Title: bromuconazole_trans_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210327
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
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 1.970761
Cl2 C14 1.739944
Cl3 C19 1.729286
O4 C8 1.417396
O4 C12 1.415395
N5 C11 1.440448
N5 N6 1.339244
N5 C18 1.333168
N6 C20 1.307829
N7 C20 1.345965
N7 C18 1.310776
C8 C9 1.547368
C8 C11 1.545011
C8 C13 1.526385
C9 C10 1.515820
C9 H21 1.091893
C9 H22 1.085309
C10 C12 1.508404
C10 H23 1.088025
C11 H24 1.089464
C11 H25 1.085949
C12 H27 1.098209
C12 H26 1.088986
C13 C14 1.394469
C13 C15 1.392941
C14 C16 1.387301
C15 C17 1.383589
C15 H28 1.078920
C16 C19 1.382295
C16 H29 1.080864
C17 C19 1.382715
C17 H30 1.080982
C18 H31 1.077873
C20 H32 1.078642

Solvation input

CPCM Dielectric -0.02372783Eh

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 -4236.78694254 Eh
Nuclear Repulsion 2333.13060658 Eh
Electronic Energy -6569.91754911 Eh
One Electron Energy -10505.67047647 Eh
Two Electron Energy 3935.75292736 Eh
Potential Energy -8465.47916694 Eh
Kinetic Energy 4228.69222441 Eh
Virial Ratio 2.00191424
Dispersion correction -0.020375584 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.43369 23.43677 0.00308
y 24.64664 -24.63550 0.01114
z -8.00180 7.75894 -0.24286
μ [Debye] 0.61801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78694254 Eh
Final Single Point Energy -4236.80731812
CPCM Dielectric -0.02372783 Eh
Nuclear Repulsion 2333.13060658 Eh
Dispersion correction -0.020375584 Eh

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