difenoconazole_RS_CONF73_gas

Title:	difenoconazole_RS_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209965
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_CONF73_gas
Cl	1.641078	1.175394	2.749703
Cl	-7.610451	0.045544	-2.024091
O	2.669916	-0.815179	-1.173087
O	3.435481	0.430525	0.513340
O	-2.706153	2.029442	0.482285
N	3.736001	-2.343249	0.971238
N	3.937991	-3.400524	0.179314
N	5.844659	-2.814156	1.204651
C	2.411325	-0.439289	0.146299
C	3.623508	0.070693	-1.748889
C	2.461229	-1.686310	1.035658
C	3.791907	1.129666	-0.657183
C	1.040313	0.227220	0.251609
C	4.898677	-0.673253	-2.089504
C	0.624715	0.958101	1.364274
C	0.126984	0.097269	-0.790079
C	-0.633022	1.533945	1.430918
C	-1.133132	0.668462	-0.753007
C	-1.512110	1.393080	0.368158
C	4.886574	-2.002411	1.571578
C	5.211770	-3.650212	0.353293
C	-3.818279	1.521255	-0.125148
C	-4.631445	2.403010	-0.819366
C	-4.174331	0.183779	-0.008984
C	-5.805777	1.951091	-1.399530
C	-5.341942	-0.269988	-0.598643
C	-6.153456	0.614500	-1.292633
H	3.192276	0.506327	-2.655682
H	1.704232	-2.394904	0.704774
H	2.242892	-1.417306	2.068733
H	4.816346	1.486738	-0.551837
H	3.133497	1.991375	-0.819609
H	4.687268	-1.541111	-2.712785
H	5.577313	-0.021336	-2.641533
H	5.416541	-1.019256	-1.194206
H	0.415044	-0.465481	-1.666584
H	-0.931666	2.097264	2.304315
H	-1.800646	0.551195	-1.596055
H	4.970859	-1.174353	2.257387
H	5.704181	-4.468588	-0.148179
H	-4.349229	3.444376	-0.898408
H	-3.550369	-0.507254	0.542933
H	-6.443094	2.638347	-1.938152
H	-5.622949	-1.310065	-0.509619

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	1.726724
O3	C10	1.423255
O3	C9	1.396045
O4	C12	1.409242
O4	C9	1.392907
O5	C22	1.365303
O5	C19	1.357837
N6	C11	1.435536
N6	C20	1.341789
N6	N7	1.336329
N7	C21	1.309628
N8	C21	1.350684
N8	C20	1.308240
C9	C11	1.532485
C9	C13	1.528070
C10	C12	1.530230
C10	C14	1.515101
C10	H28	1.094537
C11	H30	1.089623
C11	H29	1.088409
C12	H32	1.096553
C12	H31	1.089988
C13	C15	1.394608
C13	C16	1.391464
C14	H34	1.090999
C14	H35	1.090624
C14	H33	1.089197
C15	C17	1.384897
C16	C18	1.384026
C16	H36	1.080707
C17	C19	1.386397
C17	H37	1.081360
C18	C19	1.387698
C18	H38	1.081691
C20	H39	1.078479
C21	H40	1.078741
C22	C24	1.388924
C22	C23	1.385882
C23	C25	1.385596
C23	H41	1.081821
C24	C26	1.384528
C24	H42	1.082344
C25	C27	1.385201
C25	H43	1.081021
C26	C27	1.386541
C26	H44	1.081041

Total SCF energy

	Value	Units
Total Energy	-2044.67007487	Eh
Nuclear Repulsion	2698.16213662	Eh
Electronic Energy	-4742.83221148	Eh
One Electron Energy	-8166.32033827	Eh
Two Electron Energy	3423.48812679	Eh
Potential Energy	-4083.38479641	Eh
Kinetic Energy	2038.71472154	Eh
Virial Ratio	2.00292113
Dispersion correction	-0.024871554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.05363	-26.74546	-0.69183
y	-3.05243	4.20665	1.15422
z	-9.87193	9.29116	-0.58078
μ [Debye]			3.72541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67007487	Eh
Final Single Point Energy	-2044.69494642
Nuclear Repulsion	2698.16213662	Eh
Dispersion correction	-0.024871554	Eh

Report data

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