metconazole_cis_CONF2_gas

Title:	metconazole_cis_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207791
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF2_gas
Cl	5.162959	0.913809	0.595944
O	-1.336380	0.334642	-1.501695
N	-0.478018	-2.145838	-0.151334
N	-0.336900	-2.289824	-1.471673
N	-0.513691	-4.293254	-0.496386
C	-1.597545	0.082051	-0.144991
C	-3.064001	-0.430414	0.045083
C	-1.599991	1.454390	0.583795
C	-3.851324	0.863185	-0.197121
C	-3.058525	1.961357	0.509036
C	-0.514066	-0.830048	0.451861
C	-0.618538	2.497593	0.036833
C	-3.314559	-0.921579	1.474537
C	-3.511251	-1.515722	-0.930594
C	0.832810	2.130400	0.159531
C	-0.580355	-3.352113	0.414618
C	1.574254	1.716540	-0.942720
C	1.468784	2.169106	1.397622
C	2.904035	1.344688	-0.818137
C	2.795410	1.796827	1.542931
C	-0.368299	-3.593156	-1.634380
C	3.506950	1.382199	0.428385
H	-1.340127	1.279132	1.633739
H	-4.881338	0.784530	0.157871
H	-3.897773	1.061817	-1.269572
H	-3.121345	2.908292	-0.029512
H	-3.448770	2.152811	1.509980
H	-0.673033	-0.970876	1.519928
H	0.467367	-0.372922	0.326894
H	-0.794575	3.423895	0.592653
H	-0.863450	2.715467	-1.002945
H	-4.380738	-1.101028	1.622322
H	-2.810412	-1.867742	1.679998
H	-3.002481	-0.207319	2.238709
H	-3.056847	-2.487238	-0.734979
H	-4.591359	-1.653827	-0.844522
H	-3.307271	-1.243237	-1.965274
H	-1.053411	-0.489927	-1.925267
H	-0.696132	-3.496740	1.477841
H	1.100097	1.669325	-1.913911
H	0.919338	2.500518	2.271471
H	3.465807	1.023447	-1.684446
H	3.274529	1.834147	2.511553
H	-0.279913	-4.048508	-2.607964

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	C22	1.729113
O2	C6	1.404512
O2	H38	0.969226
N3	C11	1.447911
N3	C16	1.336366
N3	N4	1.335643
N4	C21	1.313824
N5	C21	1.343989
N5	C16	1.311533
C6	C7	1.565005
C6	C8	1.553850
C6	C11	1.536907
C7	C9	1.533603
C7	C13	1.532110
C7	C14	1.526392
C8	C10	1.545939
C8	C12	1.533196
C8	H23	1.095731
C9	C10	1.527472
C9	H24	1.092307
C9	H25	1.091679
C10	H27	1.091254
C10	H26	1.091177
C11	H29	1.089859
C11	H28	1.088977
C12	C15	1.502097
C12	H30	1.094514
C12	H31	1.090224
C13	H33	1.091606
C13	H34	1.091567
C13	H32	1.091229
C14	H36	1.092298
C14	H35	1.090225
C14	H37	1.089228
C15	C18	1.392419
C15	C17	1.391394
C16	H39	1.079243
C17	C19	1.386403
C17	H40	1.081788
C18	C20	1.385512
C18	H41	1.084130
C19	C22	1.385183
C19	H42	1.081330
C20	C22	1.385792
C20	H43	1.081285
C21	H44	1.078436

Total SCF energy

	Value	Units
Total Energy	-1360.82937881	Eh
Nuclear Repulsion	2034.79933325	Eh
Electronic Energy	-3395.62871206	Eh
One Electron Energy	-5901.85803345	Eh
Two Electron Energy	2506.22932140	Eh
Potential Energy	-2716.97903598	Eh
Kinetic Energy	1356.14965717	Eh
Virial Ratio	2.00345074
Dispersion correction	-0.026999535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.99677	37.08818	-0.90859
y	1.92941	-1.40919	0.52022
z	2.53759	-1.74720	0.79038
μ [Debye]			3.33438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82937881	Eh
Final Single Point Energy	-1360.85637834
Nuclear Repulsion	2034.79933325	Eh
Dispersion correction	-0.026999535	Eh

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