difenoconazole_RS_CONF95_gas

Title:	difenoconazole_RS_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438353
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF95_gas
Cl	0.084566	-1.984971	-0.535251
Cl	-7.347253	0.888625	-2.187189
O	2.737282	-0.750297	-0.827553
O	3.453114	0.783054	0.622194
O	-2.705314	1.843239	1.248521
N	4.133302	-1.884314	1.349031
N	5.176234	-1.411493	2.037648
N	5.838485	-3.010955	0.610539
C	2.529058	-0.242882	0.455866
C	3.422857	0.211594	-1.618281
C	2.819408	-1.328719	1.497497
C	3.627588	1.377856	-0.643067
C	1.100776	0.271264	0.629940
C	4.711580	-0.375069	-2.154170
C	-0.029960	-0.425153	0.208707
C	0.884992	1.485354	1.277056
C	-1.311231	0.073613	0.390295
C	-0.379451	2.011534	1.461149
C	-1.482799	1.304290	1.007873
C	4.547935	-2.833056	0.495605
C	6.174062	-2.116490	1.566004
C	-3.753729	1.583171	0.413061
C	-4.964174	1.230719	0.988394
C	-3.647497	1.725576	-0.964476
C	-6.075973	1.023085	0.188088
C	-4.755867	1.506576	-1.764930
C	-5.966259	1.156374	-1.186266
H	2.776541	0.511263	-2.449688
H	2.080551	-2.124750	1.410427
H	2.739860	-0.904988	2.497340
H	4.629366	1.806240	-0.688225
H	2.897351	2.178384	-0.812423
H	5.405169	-0.620034	-1.348659
H	4.521737	-1.283575	-2.725247
H	5.200098	0.337320	-2.820864
H	1.737869	2.041879	1.640591
H	-2.161017	-0.506363	0.056555
H	-0.515107	2.962827	1.957500
H	3.881776	-3.354949	-0.173264
H	7.181781	-1.987425	1.928529
H	-5.037735	1.126954	2.062639
H	-2.707202	2.010831	-1.418360
H	-7.022013	0.751606	0.635102
H	-4.678052	1.617177	-2.837516

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	1.731942
Cl2	C27	1.726465
O3	C10	1.421442
O3	C9	1.395705
O4	C12	1.408941
O4	C9	1.390715
O5	C19	1.357542
O5	C22	1.365578
N6	C11	1.434240
N6	C20	1.341778
N6	N7	1.336211
N7	C21	1.309630
N8	C20	1.307814
N8	C21	1.351145
C9	C11	1.532430
C9	C13	1.527952
C10	C14	1.513987
C10	H28	1.094881
C10	C12	1.533990
C11	H29	1.089567
C11	H30	1.088835
C12	H32	1.096710
C12	H31	1.090464
C13	C15	1.393197
C13	C16	1.392601
C14	H35	1.091159
C14	H33	1.090835
C14	H34	1.089749
C15	C17	1.386866
C16	H36	1.081331
C16	C18	1.381873
C17	C19	1.387589
C17	H37	1.081615
C18	C19	1.386734
C18	H38	1.081538
C20	H39	1.078669
C21	H40	1.078694
C22	C24	1.388947
C22	C23	1.385788
C23	H41	1.081749
C23	C25	1.385532
C24	H42	1.082375
C24	C26	1.384620
C25	C27	1.385154
C25	H43	1.080978
C26	H44	1.081077
C26	C27	1.386558

Total SCF energy

	Value	Units
Total Energy	-2044.66890914	Eh
Nuclear Repulsion	2712.06613528	Eh
Electronic Energy	-4756.73504442	Eh
One Electron Energy	-8194.13771897	Eh
Two Electron Energy	3437.40267454	Eh
Potential Energy	-4083.38482585	Eh
Kinetic Energy	2038.71591671	Eh
Virial Ratio	2.00291997
Dispersion correction	-0.024773517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.48916	-30.33503	-0.84587
y	5.77226	-4.63066	1.14160
z	0.79493	-1.16339	-0.36846
μ [Debye]			3.73091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66890914	Eh
Final Single Point Energy	-2044.69368266
Nuclear Repulsion	2712.06613528	Eh
Dispersion correction	-0.024773517	Eh

Report data

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