bromuconazole_cis_CONF3_gas

Title:	bromuconazole_cis_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438611
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12BrCl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
bromuconazole_cis_CONF3_gas
Br	-3.679822	0.756243	-0.371822
Cl	1.609876	1.051689	2.322314
Cl	4.793049	3.262191	-1.322944
O	-0.184106	-1.091603	-1.305791
N	-0.200164	-2.791709	0.871167
N	-1.074236	-2.825461	1.883568
N	-1.485361	-4.491091	0.441580
C	0.255771	-0.550708	-0.068354
C	-0.981380	0.156022	0.529952
C	-1.797260	0.443979	-0.715797
C	0.777167	-1.744443	0.757050
C	-1.549823	-0.803646	-1.539935
C	1.402829	0.419808	-0.341603
C	2.052867	1.160552	0.647506
C	1.863279	0.590505	-1.645755
C	3.090015	2.033547	0.355058
C	2.896561	1.453921	-1.964266
C	-0.465479	-3.791027	0.017126
C	3.506545	2.176981	-0.955590
C	-1.822947	-3.858556	1.584446
H	-0.740542	1.056741	1.087291
H	-1.520127	-0.515835	1.200788
H	-1.424008	1.331245	-1.231663
H	1.066440	-1.445835	1.760685
H	1.659941	-2.150523	0.260409
H	-2.186832	-1.630971	-1.206848
H	-1.703393	-0.655705	-2.609716
H	1.397524	0.026748	-2.439910
H	3.564631	2.594763	1.147268
H	3.221976	1.559776	-2.989540
H	0.106628	-3.967507	-0.879809
H	-2.639522	-4.170280	2.216254

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C10	1.939038
Cl2	C14	1.735821
Cl3	C19	1.722708
O4	C12	1.415248
O4	C8	1.420320
N5	N6	1.337945
N5	C18	1.341050
N5	C11	1.436998
N6	C20	1.310468
N7	C18	1.307826
N7	C20	1.349151
C8	C11	1.542125
C8	C13	1.527190
C8	C9	1.545309
C9	H21	1.086243
C9	H22	1.091632
C9	C10	1.516730
C10	C12	1.515585
C10	H23	1.092097
C11	H24	1.086337
C11	H25	1.091258
C12	H27	1.090826
C12	H26	1.095990
C13	C15	1.393544
C13	C14	1.396276
C14	C16	1.386839
C15	H28	1.079552
C15	C17	1.383694
C16	C19	1.382703
C16	H29	1.080657
C17	C19	1.382868
C17	H30	1.080873
C18	H31	1.078399
C20	H32	1.078493

Total SCF energy

	Value	Units
Total Energy	-4236.76982313	Eh
Nuclear Repulsion	2265.74670552	Eh
Electronic Energy	-6502.51652864	Eh
One Electron Energy	-10370.48936566	Eh
Two Electron Energy	3867.97283701	Eh
Potential Energy	-8465.45448766	Eh
Kinetic Energy	4228.68466454	Eh
Virial Ratio	2.00191198
Dispersion correction	-0.019596807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.31374	-25.38838	0.92537
y	-20.32510	20.86956	0.54446
z	-1.37335	0.75073	-0.62261
μ [Debye]			3.15469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.76982313	Eh
Final Single Point Energy	-4236.78941993
Nuclear Repulsion	2265.74670552	Eh
Dispersion correction	-0.019596807	Eh

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