bromuconazole_cis_CONF7_gas

Title:	bromuconazole_cis_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210354
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H12BrCl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
bromuconazole_cis_CONF7_gas
Br	-4.213639	0.556107	0.254356
Cl	0.950726	1.946761	1.907778
Cl	5.463550	1.386565	-0.860510
O	-0.800343	-0.498740	-1.474225
N	0.026840	-2.178464	0.613427
N	-0.656445	-3.145576	-0.005844
N	1.467323	-3.780063	0.325909
C	-0.409956	0.092846	-0.260727
C	-1.393843	1.269639	-0.097619
C	-2.634978	0.809761	-0.873949
C	-0.587429	-0.913411	0.901335
C	-2.203604	-0.502738	-1.546627
C	1.052330	0.472959	-0.399538
C	1.738503	1.266517	0.518388
C	1.796744	-0.036301	-1.462875
C	3.088332	1.555207	0.384551
C	3.144605	0.233584	-1.617872
C	1.296307	-2.572263	0.797042
C	3.785961	1.034187	-0.689664
C	0.243831	-4.085191	-0.155155
H	-0.982816	2.167095	-0.561924
H	-1.608601	1.514070	0.939349
H	-2.930893	1.556514	-1.608890
H	-1.643794	-1.100761	1.097547
H	-0.164334	-0.506894	1.819253
H	-2.622126	-1.383424	-1.050845
H	-2.489001	-0.541159	-2.598063
H	1.309759	-0.668019	-2.189936
H	3.584659	2.179919	1.113280
H	3.689628	-0.182477	-2.453136
H	2.043342	-1.957758	1.276339
H	0.009371	-5.028679	-0.622396

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	1.956932
Cl2	C14	1.736010
Cl3	C19	1.722691
O4	C8	1.405330
O4	C12	1.405133
N5	C11	1.435471
N5	C18	1.341767
N5	N6	1.336294
N6	C20	1.309835
N7	C20	1.349614
N7	C18	1.307667
C8	C11	1.547397
C8	C9	1.542556
C8	C13	1.517246
C9	C10	1.534468
C9	H21	1.090848
C9	H22	1.086817
C10	C12	1.536630
C10	H23	1.088735
C11	H24	1.090645
C11	H25	1.089421
C12	H26	1.093878
C12	H27	1.090158
C13	C15	1.394340
C13	C14	1.393971
C14	C16	1.386828
C15	C17	1.383326
C15	H28	1.079277
C16	C19	1.382782
C16	H29	1.080579
C17	C19	1.383428
C17	H30	1.080658
C18	H31	1.079538
C20	H32	1.078636

Total SCF energy

	Value	Units
Total Energy	-4236.76683691	Eh
Nuclear Repulsion	2289.15878912	Eh
Electronic Energy	-6525.92562603	Eh
One Electron Energy	-10417.43725176	Eh
Two Electron Energy	3891.51162573	Eh
Potential Energy	-8465.44928851	Eh
Kinetic Energy	4228.68245160	Eh
Virial Ratio	2.00191180
Dispersion correction	-0.020281401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80480	-29.00845	-0.20365
y	-13.39034	14.48512	1.09478
z	-8.34592	8.08764	-0.25828
μ [Debye]			2.90558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.76683691	Eh
Final Single Point Energy	-4236.78711831
Nuclear Repulsion	2289.15878912	Eh
Dispersion correction	-0.020281401	Eh

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