GENERAL INFO

Title: bromuconazole_trans_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210337
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C13H12BrCl2N3O
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
Br1 C10 1.943002
Cl2 C14 1.736977
Cl3 C19 1.722891
O4 C8 1.414066
O4 C12 1.408232
N5 C11 1.438744
N5 C18 1.342856
N5 N6 1.336281
N6 C20 1.311637
N7 C20 1.349519
N7 C18 1.307016
C8 C9 1.551301
C8 C11 1.539454
C8 C13 1.526110
C9 C10 1.521073
C9 H22 1.090576
C9 H21 1.087527
C10 C12 1.516579
C10 H23 1.090099
C11 H24 1.090308
C11 H25 1.088350
C12 H26 1.097354
C12 H27 1.089402
C13 C14 1.394374
C13 C15 1.392176
C14 C16 1.385899
C15 C17 1.384040
C15 H28 1.080133
C16 C19 1.383334
C16 H29 1.080612
C17 C19 1.383283
C17 H30 1.080758
C18 H31 1.079931
C20 H32 1.078720

Total SCF energy

Value Units
Total Energy -4236.76839476 Eh
Nuclear Repulsion 2268.84866282 Eh
Electronic Energy -6505.61705758 Eh
One Electron Energy -10376.63358608 Eh
Two Electron Energy 3871.01652851 Eh
Potential Energy -8465.45304727 Eh
Kinetic Energy 4228.68465250 Eh
Virial Ratio 2.00191164
Dispersion correction -0.019736201 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.40283 1.31698 0.91415
y 27.65714 -27.33065 0.32649
z -18.81029 18.51250 -0.29779
μ [Debye] 2.58084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.76839476 Eh
Nuclear Repulsion 2268.84866282 Eh
Dispersion correction -0.019736201 Eh

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