GENERAL INFO

Title: bromuconazole_cis_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/210343
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 1.972307
Cl2 C14 1.736713
Cl3 C19 1.727656
O4 C8 1.414911
O4 C12 1.412187
N5 C11 1.440916
N5 N6 1.335101
N5 C18 1.334215
N6 C20 1.307289
N7 C20 1.345783
N7 C18 1.309180
C8 C9 1.554293
C8 C11 1.540433
C8 C13 1.526660
C9 C10 1.518068
C9 H21 1.091474
C9 H22 1.087604
C10 C12 1.508590
C10 H23 1.087858
C11 H24 1.088806
C11 H25 1.087460
C12 H27 1.098520
C12 H26 1.088768
C13 C14 1.394191
C13 C15 1.392773
C14 C16 1.386111
C15 C17 1.384438
C15 H28 1.079501
C16 C19 1.382871
C16 H29 1.080935
C17 C19 1.382595
C17 H30 1.080858
C18 H31 1.078854
C20 H32 1.078675

Solvation input

CPCM Dielectric -0.02964781Eh

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 -4236.78608831 Eh
Nuclear Repulsion 2328.33697573 Eh
Electronic Energy -6565.12306404 Eh
One Electron Energy -10496.25600273 Eh
Two Electron Energy 3931.13293869 Eh
Potential Energy -8465.50227552 Eh
Kinetic Energy 4228.71618721 Eh
Virial Ratio 2.00190836
Dispersion correction -0.021042959 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.16585 -29.79462 -0.62877
y -6.18054 8.44641 2.26587
z -4.11796 3.95154 -0.16642
μ [Debye] 5.99198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4236.78608831 Eh
Final Single Point Energy -4236.80713127
CPCM Dielectric -0.02964781 Eh
Nuclear Repulsion 2328.33697573 Eh
Dispersion correction -0.021042959 Eh

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