BROMUCONAZOL_R_5

Title:	BROMUCONAZOL_R_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285717
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H13BrCl2N3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

33
BROMUCONAZOL_R_5
Br	-3.224058	1.207097	-0.322040
Cl	0.918283	0.065130	2.745463
Cl	2.870103	3.683066	-0.646091
O	-1.257354	-1.477412	-0.975973
N	1.283625	-2.551990	-0.036326
N	2.483501	-2.064409	0.324876
N	2.698680	-2.894951	-1.680972
C	-0.708160	-1.112805	0.280349
C	-1.916182	-0.853686	1.209346
C	-3.073784	-0.647385	0.241640
C	0.077953	-2.350008	0.762634
C	-2.680523	-1.554718	-0.905338
C	0.207185	0.099304	0.087326
C	0.942950	0.692350	1.113829
C	0.343826	0.658019	-1.180565
C	1.757775	1.791770	0.902445
C	1.155426	1.750999	-1.421461
C	1.446679	-3.038587	-1.261604
C	1.860067	2.319654	-0.373720
C	3.318981	-2.285034	-0.686235
H	-1.764558	-0.017382	1.883509
H	-2.122758	-1.739183	1.816799
H	-4.036040	-0.903960	0.672056
H	-0.540010	-3.236582	0.637437
H	0.379410	-2.280122	1.803744
H	-2.990459	-2.582788	-0.684028
H	-3.085351	-1.262749	-1.870581
H	-0.221438	0.228645	-1.993910
H	2.301891	2.233127	1.725346
H	1.232618	2.167334	-2.416023
H	0.633337	-3.482394	-1.813295
H	4.358329	-1.996740	-0.659587
H	2.610353	-1.584459	1.206657

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C10	1.944073
Cl2	C14	1.748211
Cl3	C19	1.718503
O4	C12	1.427016
O4	C8	1.418766
N5	C11	1.460404
N5	N6	1.344583
N5	C18	1.328409
N6	C20	1.330056
N6	H33	1.011920
N7	C18	1.328159
N7	C20	1.321467
C8	C9	1.545799
C8	C11	1.543128
C8	C13	1.531118
C9	C10	1.522845
C9	H22	1.093516
C9	H21	1.084846
C10	C12	1.514419
C10	H23	1.084908
C11	H24	1.087918
C11	H25	1.086126
C12	H26	1.096342
C12	H27	1.086658
C13	C14	1.395264
C13	C15	1.392257
C14	C16	1.384683
C15	C17	1.382509
C15	H28	1.079544
C16	C19	1.384819
C16	H29	1.080752
C17	C19	1.384792
C17	H30	1.080947
C18	H31	1.078357
C20	H32	1.078920

Total SCF energy

	Value	Units
Total Energy	-4237.13162733	Eh
Nuclear Repulsion	2394.79758237	Eh
Electronic Energy	-6631.92920971	Eh
One Electron Energy	-10604.81636162	Eh
Two Electron Energy	3972.88715191	Eh
Potential Energy	-8466.08913496	Eh
Kinetic Energy	4228.95750763	Eh
Virial Ratio	2.00193289
Dispersion correction	-0.022113088	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.83943	-20.13818	1.70125
y	-29.88694	26.15246	-3.73448
z	0.43994	0.24451	0.68445
μ [Debye]			10.57494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4237.13162733	Eh
Final Single Point Energy	-4237.1538166
Nuclear Repulsion	2394.79758237	Eh
Zero point vibrational energy	0.2534858	Eh
Dispersion correction	-0.022113088	Eh


Total enthalpy	-4236.88179083	Eh
Final Gibbs free energy	-4236.94601201	Eh

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