BROMUCONAZOL_R_1

Title:	BROMUCONAZOL_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285721
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_1
Br	-3.203092	1.152483	-0.412951
Cl	0.844016	0.304637	2.817717
Cl	2.883664	3.725042	-0.718286
O	-1.170034	-1.528141	-0.870443
N	1.329245	-2.524105	0.095492
N	1.214015	-2.694565	-1.232219
N	3.335324	-2.843577	-0.732787
C	-0.642381	-1.065742	0.382785
C	-1.878894	-0.787178	1.262590
C	-3.021472	-0.659846	0.262728
C	0.170866	-2.247362	0.940684
C	-2.598352	-1.623917	-0.823839
C	0.246577	0.153892	0.136742
C	0.948005	0.806260	1.152985
C	0.389967	0.660826	-1.151619
C	1.756579	1.900927	0.898646
C	1.191526	1.751822	-1.429934
C	2.625401	-2.618965	0.366356
C	1.879002	2.368504	-0.398416
C	2.441848	-2.874471	-1.707968
H	-1.760516	0.089546	1.889704
H	-2.078907	-1.640717	1.915629
H	-3.984745	-0.913487	0.692655
H	-0.453254	-3.140373	0.971577
H	0.557817	-2.045073	1.934725
H	-2.891571	-2.643740	-0.553048
H	-2.986350	-1.388322	-1.811069
H	-0.169728	0.205054	-1.954917
H	2.280753	2.387079	1.708952
H	1.273619	2.130476	-2.439003
H	3.015400	-2.522549	1.367934
H	2.647324	-3.024641	-2.756275
H	0.302205	-2.518660	-1.655946

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	1.942695
Cl2	C14	1.741773
Cl3	C19	1.718097
O4	C8	1.436249
O4	C12	1.432284
N5	C11	1.460403
N5	N6	1.343559
N5	C18	1.327549
N6	C20	1.329014
N6	H33	1.020727
N7	C18	1.327613
N7	C20	1.322963
C8	C9	1.542926
C8	C11	1.539106
C8	C13	1.529147
C9	C10	1.523621
C9	H22	1.093158
C9	H21	1.084403
C10	C12	1.512974
C10	H23	1.084927
C11	H24	1.089931
C11	H25	1.085711
C12	H26	1.095146
C12	H27	1.086587
C13	C14	1.396544
C13	C15	1.391911
C14	C16	1.384477
C15	C17	1.382110
C15	H28	1.079942
C16	C19	1.384191
C16	H29	1.080601
C17	C19	1.384539
C17	H30	1.080897
C18	H31	1.079145
C20	H32	1.078758

Total SCF energy

	Value	Units
Total Energy	-4237.13680405	Eh
Nuclear Repulsion	2388.39321533	Eh
Electronic Energy	-6625.53001937	Eh
One Electron Energy	-10592.02200137	Eh
Two Electron Energy	3966.49198200	Eh
Potential Energy	-8466.09893274	Eh
Kinetic Energy	4228.96212869	Eh
Virial Ratio	2.00193302
Dispersion correction	-0.021636254	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.78236	-20.21547	0.56690
y	-30.29451	26.15497	-4.13953
z	0.34720	-0.76865	-0.42146
μ [Debye]			10.67396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4237.13680405	Eh
Final Single Point Energy	-4237.15852367
Nuclear Repulsion	2388.39321533	Eh
Zero point vibrational energy	0.25378681	Eh
Dispersion correction	-0.021636254	Eh


Total enthalpy	-4236.88644839	Eh
Final Gibbs free energy	-4236.94958776	Eh

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