difenoconazole_RS_CONF25_gas

Title:	difenoconazole_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209999
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF25_gas
Cl	1.068882	0.678238	-2.144174
Cl	-6.611010	2.396903	-1.511520
O	3.590112	0.900769	-0.613134
O	3.917039	-0.336754	1.199604
O	-2.352658	-0.302938	1.460390
N	3.036327	-2.681981	-0.272998
N	1.883730	-3.243192	-0.650345
N	2.802103	-4.400453	1.036014
C	3.149442	-0.249832	0.026491
C	3.821152	1.857367	0.403281
C	3.488366	-1.450564	-0.859757
C	4.238621	0.980920	1.598572
C	1.664399	-0.204475	0.370873
C	4.865879	2.848384	-0.051501
C	0.679902	0.184079	-0.531884
C	1.232220	-0.633756	1.623680
C	-0.667575	0.177718	-0.202457
C	-0.101236	-0.652203	1.979649
C	-1.056590	-0.239373	1.061585
C	3.567764	-3.382013	0.740989
C	1.784432	-4.268181	0.158604
C	-3.318031	0.342912	0.739223
C	-3.370236	1.729488	0.706400
C	-4.275038	-0.411185	0.081012
C	-4.385040	2.363148	0.009946
C	-5.296935	0.221556	-0.609837
C	-5.343892	1.605452	-0.645958
H	2.886122	2.384616	0.634271
H	4.568525	-1.486307	-1.010006
H	3.008825	-1.351204	-1.830998
H	5.312849	1.034914	1.797590
H	3.704901	1.261011	2.511872
H	5.056317	3.582075	0.732426
H	5.806252	2.347832	-0.285325
H	4.534089	3.389176	-0.937052
H	1.964757	-0.971379	2.343112
H	-1.394821	0.482995	-0.942014
H	-0.406360	-0.993338	2.959492
H	4.497007	-3.115248	1.219036
H	0.950509	-4.950509	0.111135
H	-2.623656	2.314961	1.227296
H	-4.225186	-1.491325	0.114612
H	-4.432607	3.442749	-0.017962
H	-6.048875	-0.362188	-1.122062

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	1.730600
Cl2	C27	1.726609
O3	C10	1.414765
O3	C9	1.388234
O4	C12	1.413809
O4	C9	1.404619
O5	C22	1.367168
O5	C19	1.357526
N6	C11	1.437015
N6	C20	1.341879
N6	N7	1.336349
N7	C21	1.309527
N8	C21	1.350185
N8	C20	1.307860
C9	C11	1.530380
C9	C13	1.525126
C10	C12	1.539857
C10	C14	1.510098
C10	H28	1.098011
C11	H29	1.091144
C11	H30	1.087723
C12	H32	1.094269
C12	H31	1.093842
C13	C16	1.393049
C13	C15	1.391107
C14	H34	1.090655
C14	H33	1.090464
C14	H35	1.089377
C15	C17	1.387176
C16	C18	1.380275
C16	H36	1.080825
C17	C19	1.386759
C17	H37	1.081215
C18	C19	1.387794
C18	H38	1.081465
C20	H39	1.078511
C21	H40	1.078542
C22	C23	1.387947
C22	C24	1.384834
C23	C25	1.384341
C23	H41	1.082355
C24	C26	1.386329
C24	H42	1.081812
C25	C27	1.386979
C25	H43	1.081009
C26	C27	1.385163
C26	H44	1.080993

Total SCF energy

	Value	Units
Total Energy	-2044.66918834	Eh
Nuclear Repulsion	2763.41713838	Eh
Electronic Energy	-4808.08632672	Eh
One Electron Energy	-8297.33531933	Eh
Two Electron Energy	3489.24899261	Eh
Potential Energy	-4083.38676570	Eh
Kinetic Energy	2038.71757736	Eh
Virial Ratio	2.00291929
Dispersion correction	-0.025152288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.44373	-27.70680	0.73693
y	1.52280	-0.11892	1.40389
z	12.25631	-11.70284	0.55346
μ [Debye]			4.26862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66918834	Eh
Final Single Point Energy	-2044.69434063
Nuclear Repulsion	2763.41713838	Eh
Dispersion correction	-0.025152288	Eh

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