tetraconazole_CONF252_gas

Title:	tetraconazole_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206299
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF252_gas
Cl	-2.546325	-0.884005	-2.178666
Cl	-3.205165	3.709469	0.447800
F	4.349559	-0.413936	-0.938803
F	3.193630	1.399056	-0.745276
F	3.242051	1.110373	2.022803
F	5.200367	1.245051	1.061977
O	2.353375	-0.506766	0.051437
N	-1.258458	-2.641438	0.704563
N	-1.709233	-3.651663	-0.043748
N	-3.350563	-2.844870	1.252559
C	0.150217	-1.182915	-0.672015
C	0.077925	-2.139592	0.526357
C	1.586012	-0.904631	-1.090099
C	-0.683255	0.051932	-0.421846
C	-1.911909	0.261340	-1.048728
C	-0.279024	1.016972	0.501604
C	3.460937	0.223827	-0.140690
C	-2.691037	1.379995	-0.790340
C	-1.036472	2.140965	0.776586
C	-2.255227	-2.162433	1.463661
C	-2.243487	2.317384	0.121250
C	4.117021	0.466609	1.220876
C	-2.964923	-3.740489	0.320048
H	-0.273860	-1.723888	-1.520920
H	0.735734	-2.996210	0.375573
H	0.384176	-1.643466	1.447218
H	2.022132	-1.817753	-1.503851
H	1.599757	-0.137041	-1.865967
H	0.653188	0.894882	1.033272
H	-3.638522	1.509583	-1.293138
H	-0.689292	2.871246	1.493568
H	-2.132787	-1.333132	2.143966
H	4.410195	-0.474358	1.693279
H	-3.626425	-4.483825	-0.096061

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.729468
Cl2	C21	1.723183
F3	C17	1.354022
F4	C17	1.348384
F5	C22	1.350219
F6	C22	1.343451
O7	C13	1.431868
O7	C17	1.340661
N8	C12	1.438585
N8	C20	1.341352
N8	N9	1.335561
N9	C23	1.310342
N10	C23	1.349233
N10	C20	1.307687
C11	C12	1.535107
C11	C13	1.521099
C11	C14	1.510664
C11	H24	1.092306
C12	H25	1.090524
C12	H26	1.089915
C13	H27	1.093244
C13	H28	1.091492
C14	C16	1.395516
C14	C15	1.395143
C15	C18	1.387514
C16	C19	1.383005
C16	H29	1.080091
C17	C22	1.530768
C18	C21	1.382026
C18	H30	1.080429
C19	C21	1.384729
C19	H31	1.080698
C20	H32	1.079605
C22	H33	1.092948
C23	H34	1.078555

Total SCF energy

	Value	Units
Total Energy	-2061.41471792	Eh
Nuclear Repulsion	2354.72583519	Eh
Electronic Energy	-4416.14055311	Eh
One Electron Energy	-7521.01794537	Eh
Two Electron Energy	3104.87739227	Eh
Potential Energy	-4117.27198764	Eh
Kinetic Energy	2055.85726972	Eh
Virial Ratio	2.00270323
Dispersion correction	-0.019815060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.53035	8.55540	1.02505
y	-15.60477	15.36748	-0.23730
z	2.78315	-2.67126	0.11189
μ [Debye]			2.68945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41471792	Eh
Final Single Point Energy	-2061.43453298
Nuclear Repulsion	2354.72583519	Eh
Dispersion correction	-0.019815060	Eh

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