bromuconazole_cis_CONF5_gas

Title:	bromuconazole_cis_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210355
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_CONF5_gas
Br	-4.083728	0.048017	-0.131339
Cl	1.285539	0.330113	2.102841
Cl	5.268706	1.704308	-1.133834
O	-1.209749	0.537462	-1.730039
N	0.025056	-2.097585	0.474492
N	-0.580391	-2.328200	1.643153
N	1.503385	-3.154112	1.667257
C	-0.552942	0.134465	-0.538442
C	-1.370170	0.779954	0.609834
C	-2.607972	1.338626	-0.076514
C	-0.647068	-1.406132	-0.589161
C	-2.072047	1.613474	-1.464497
C	0.910585	0.571721	-0.605633
C	1.784177	0.658946	0.479744
C	1.454836	0.845434	-1.861557
C	3.119420	1.008066	0.323105
C	2.780255	1.194469	-2.043346
C	1.269664	-2.597402	0.507967
C	3.611327	1.274558	-0.939846
C	0.342045	-2.960591	2.325967
H	-0.831030	1.627172	1.036719
H	-1.582173	0.089623	1.423597
H	-2.999798	2.226135	0.418762
H	-0.219037	-1.740363	-1.535672
H	-1.694527	-1.702926	-0.573172
H	-2.826404	1.663685	-2.248494
H	-1.529732	2.570894	-1.447746
H	0.816557	0.785894	-2.730915
H	3.765014	1.064778	1.187767
H	3.159725	1.400669	-3.034074
H	1.952564	-2.535225	-0.325872
H	0.168621	-3.301489	3.334511

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	1.961258
Cl2	C14	1.729513
Cl3	C19	1.723143
O4	C8	1.419051
O4	C12	1.404234
N5	C11	1.435693
N5	C18	1.341636
N5	N6	1.336233
N6	C20	1.310359
N7	C20	1.349096
N7	C18	1.307098
C8	C9	1.550179
C8	C11	1.544303
C8	C13	1.528927
C9	C10	1.521625
C9	H21	1.091183
C9	H22	1.087985
C10	C12	1.513028
C10	H23	1.089265
C11	H24	1.091240
C11	H25	1.088813
C12	H27	1.100472
C12	H26	1.089140
C13	C14	1.395999
C13	C15	1.395877
C14	C16	1.388990
C15	C17	1.382609
C15	H28	1.080152
C16	C19	1.381317
C16	H29	1.080578
C17	C19	1.383766
C17	H30	1.080767
C18	H31	1.079586
C20	H32	1.078633

Total SCF energy

	Value	Units
Total Energy	-4236.76552994	Eh
Nuclear Repulsion	2331.66656735	Eh
Electronic Energy	-6568.43209728	Eh
One Electron Energy	-10502.93126214	Eh
Two Electron Energy	3934.49916485	Eh
Potential Energy	-8465.45306061	Eh
Kinetic Energy	4228.68753067	Eh
Virial Ratio	2.00191029
Dispersion correction	-0.020695513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.39004	-27.58177	-0.19173
y	-1.17612	2.37456	1.19843
z	-4.30591	3.37436	-0.93155
μ [Debye]			3.88886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.76552994	Eh
Final Single Point Energy	-4236.78622545
Nuclear Repulsion	2331.66656735	Eh
Dispersion correction	-0.020695513	Eh

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