bromuconazole_cis_CONF2_gas

Title:	bromuconazole_cis_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438612
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_CONF2_gas
Br	-4.045256	1.806766	-0.768001
Cl	0.961426	1.172180	2.358699
Cl	5.175078	1.235551	-0.890550
O	-1.061863	-0.919947	-1.147465
N	0.265601	-2.507501	0.875494
N	1.466050	-2.534134	1.463883
N	1.280747	-4.210849	-0.012556
C	-0.583791	-0.341282	0.063308
C	-1.557577	0.822446	0.376779
C	-2.288520	1.002443	-0.942558
C	-0.657337	-1.439286	1.139619
C	-2.338972	-0.418789	-1.465196
C	0.853159	0.102407	-0.162489
C	1.614427	0.756700	0.805720
C	1.491875	-0.192322	-1.363691
C	2.935286	1.112220	0.590140
C	2.812014	0.146989	-1.603289
C	0.176330	-3.510948	-0.011188
C	3.529204	0.801717	-0.619537
C	2.037556	-3.571250	0.904337
H	-1.058582	1.731760	0.698866
H	-2.254613	0.533277	1.167929
H	-1.717637	1.640266	-1.620474
H	-1.674200	-1.837960	1.164310
H	-0.432622	-1.049872	2.128942
H	-3.137007	-0.988287	-0.970501
H	-2.486226	-0.487718	-2.543174
H	0.945056	-0.712801	-2.134885
H	3.493695	1.618903	1.363958
H	3.275920	-0.103502	-2.546651
H	-0.698174	-3.689753	-0.616155
H	3.036133	-3.881177	1.169065

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	1.939981
Cl2	C14	1.735159
Cl3	C19	1.723532
O4	C12	1.408233
O4	C8	1.424562
N5	N6	1.337157
N5	C18	1.342043
N5	C11	1.436196
N6	C20	1.309702
N7	C20	1.350015
N7	C18	1.307517
C8	C9	1.549447
C8	C11	1.539307
C8	C13	1.520746
C9	H21	1.086088
C9	H22	1.093342
C9	C10	1.518989
C10	C12	1.515123
C10	H23	1.091923
C11	H25	1.086692
C11	H24	1.092502
C12	H27	1.090170
C12	H26	1.098140
C13	C14	1.394653
C13	C15	1.392016
C14	C16	1.384752
C15	H28	1.079189
C15	C17	1.383946
C16	H29	1.080436
C16	C19	1.382921
C17	C19	1.382316
C17	H30	1.080688
C18	H31	1.078292
C20	H32	1.078560

Total SCF energy

	Value	Units
Total Energy	-4236.76810046	Eh
Nuclear Repulsion	2277.87410516	Eh
Electronic Energy	-6514.64220562	Eh
One Electron Energy	-10394.93225703	Eh
Two Electron Energy	3880.29005140	Eh
Potential Energy	-8465.46203786	Eh
Kinetic Energy	4228.69393740	Eh
Virial Ratio	2.00190938
Dispersion correction	-0.020096035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80761	-27.76717	-0.95956
y	-26.81369	27.33064	0.51695
z	2.54106	-2.80133	-0.26027
μ [Debye]			2.84833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.76810046	Eh
Final Single Point Energy	-4236.7881965
Nuclear Repulsion	2277.87410516	Eh
Dispersion correction	-0.020096035	Eh

Report data

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