bromuconazole_cis_CONF8_gas

Title:	bromuconazole_cis_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438609
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_CONF8_gas
Br	-3.463123	-0.826129	-0.086436
Cl	1.588899	1.232931	2.216570
Cl	4.983303	3.309764	-1.328056
O	-0.410515	-0.554233	-1.459917
N	-0.398960	-2.407845	0.742365
N	-0.943076	-2.452385	1.964249
N	-1.876153	-3.997255	0.634983
C	0.156009	-0.178836	-0.222513
C	-0.984007	0.561486	0.536314
C	-2.152649	0.579047	-0.446218
C	0.649330	-1.476863	0.432386
C	-1.451501	0.338537	-1.768480
C	1.372919	0.716294	-0.461146
C	2.064521	1.376303	0.554798
C	1.870177	0.870088	-1.752947
C	3.171030	2.172069	0.299578
C	2.970234	1.660158	-2.036855
C	-0.973698	-3.333654	-0.038736
C	3.614838	2.314658	-1.002597
C	-1.823802	-3.415584	1.850760
H	-0.702910	1.593494	0.746496
H	-1.224548	0.096940	1.490639
H	-2.700451	1.520399	-0.425500
H	1.177966	-1.265090	1.358214
H	1.354882	-1.955779	-0.249067
H	-2.074709	-0.097870	-2.547269
H	-1.058286	1.297900	-2.138904
H	1.382028	0.352633	-2.566216
H	3.678655	2.671854	1.112179
H	3.321931	1.760771	-3.053849
H	-0.701774	-3.483668	-1.071509
H	-2.448068	-3.713865	2.678174

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	1.954816
Cl2	C14	1.734433
Cl3	C19	1.723037
O4	C12	1.405668
O4	C8	1.411751
N5	C11	1.435871
N5	N6	1.338300
N5	C18	1.340733
N6	C20	1.310080
N7	C20	1.348776
N7	C18	1.307168
C8	C11	1.535296
C8	C13	1.529403
C8	C9	1.556770
C9	H21	1.090061
C9	H22	1.088301
C9	C10	1.526893
C10	H23	1.089339
C10	C12	1.515860
C11	H25	1.091578
C11	H24	1.086950
C12	H26	1.088739
C12	H27	1.101004
C13	C15	1.392720
C13	C14	1.395015
C14	C16	1.386630
C15	H28	1.080489
C15	C17	1.383813
C16	C19	1.383097
C16	H29	1.080643
C17	C19	1.383320
C17	H30	1.080782
C18	H31	1.078456
C20	H32	1.078561

Total SCF energy

	Value	Units
Total Energy	-4236.76911815	Eh
Nuclear Repulsion	2329.94846594	Eh
Electronic Energy	-6566.71758410	Eh
One Electron Energy	-10499.55795310	Eh
Two Electron Energy	3932.84036901	Eh
Potential Energy	-8465.45292724	Eh
Kinetic Energy	4228.68380908	Eh
Virial Ratio	2.00191202
Dispersion correction	-0.020304843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.32631	-22.53229	0.79402
y	0.34644	0.91032	1.25676
z	-4.78100	3.90222	-0.87878
μ [Debye]			4.38941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4236.76911815	Eh
Final Single Point Energy	-4236.789423
Nuclear Repulsion	2329.94846594	Eh
Dispersion correction	-0.020304843	Eh

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