difenoconazole_RR_CONF42_gas

Title:	difenoconazole_RR_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465316
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF42_gas
Cl	-1.684493	0.550942	-2.856479
Cl	7.413313	0.088887	2.570802
O	-3.255291	-0.892904	-0.811164
O	-2.667709	-0.808148	1.318344
O	3.012661	0.187430	-1.287124
N	-4.477537	1.205192	0.422488
N	-5.327639	1.535278	-0.558206
N	-6.409532	0.824993	1.191092
C	-2.477257	-0.174191	0.083708
C	-3.233947	-2.263361	-0.418668
C	-3.039800	1.245068	0.200963
C	-2.720181	-2.199014	1.033330
C	-1.006176	-0.091657	-0.288647
C	-2.379443	-3.114010	-1.332001
C	-0.567395	0.222884	-1.577874
C	-0.028794	-0.281309	0.682805
C	0.775563	0.311629	-1.883830
C	1.324078	-0.198847	0.403137
C	1.730215	0.095173	-0.893581
C	-5.111951	0.766223	1.484651
C	-6.504466	1.303672	-0.080874
C	4.018380	0.158254	-0.348012
C	4.310449	1.295142	0.388071
C	4.759467	-0.999878	-0.190709
C	5.358377	1.272641	1.293443
C	5.810813	-1.021843	0.712340
C	6.104396	0.113720	1.451717
H	-4.268804	-2.615128	-0.455223
H	-2.884022	1.807828	-0.715893
H	-2.560172	1.772106	1.025015
H	-3.386084	-2.675845	1.752530
H	-1.728638	-2.652626	1.128300
H	-2.425239	-4.158004	-1.018893
H	-1.335010	-2.802585	-1.314053
H	-2.734740	-3.061789	-2.359739
H	-0.326046	-0.506324	1.698130
H	1.093522	0.552447	-2.889156
H	2.044576	-0.365041	1.191831
H	-4.670391	0.434290	2.409078
H	-7.432490	1.464795	-0.603788
H	3.735711	2.201233	0.245953
H	4.530040	-1.876686	-0.781638
H	5.600331	2.156781	1.866354
H	6.401679	-1.918510	0.835914
H	-7.169857	0.568386	1.804774

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.729266
Cl2	C27	1.722275
O3	C10	1.425714
O3	C9	1.386608
O4	C9	1.400892
O4	C12	1.420737
O5	C19	1.344639
O5	C22	1.376319
N6	C20	1.312770
N6	N7	1.339175
N6	C11	1.455249
N7	C21	1.290895
N8	C20	1.331671
N8	H45	1.010221
N8	C21	1.362367
C9	C11	1.531176
C9	C13	1.519717
C10	C12	1.541556
C10	H28	1.093620
C10	C14	1.512600
C11	H29	1.087010
C11	H30	1.089437
C12	H31	1.089974
C12	H32	1.094505
C13	C16	1.391029
C13	C15	1.397702
C14	H35	1.088673
C14	H33	1.090898
C14	H34	1.090022
C15	C17	1.380225
C16	H36	1.081608
C16	C18	1.383935
C17	C19	1.392410
C17	H37	1.081560
C18	C19	1.390278
C18	H38	1.081099
C20	H39	1.076903
C21	H40	1.077325
C22	C23	1.385510
C22	C24	1.383916
C23	H41	1.082369
C23	C25	1.385048
C24	H42	1.081955
C24	C26	1.386113
C25	H43	1.080959
C25	C27	1.387333
C26	H44	1.080928
C26	C27	1.386497

Total SCF energy

	Value	Units
Total Energy	-2045.05036596	Eh
Nuclear Repulsion	2734.42774332	Eh
Electronic Energy	-4779.47810929	Eh
One Electron Energy	-8216.86079307	Eh
Two Electron Energy	3437.38268378	Eh
Potential Energy	-4084.13796788	Eh
Kinetic Energy	2039.08760191	Eh
Virial Ratio	2.00292423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.16023	16.01096	-8.14927
y	-11.60028	11.84355	0.24327
z	3.79739	-1.63455	2.16284
μ [Debye]			21.43983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05036596	Eh
Dispersion correction	-0.02521532	Eh
Final Single Point Energy	-2045.07558129	Eh
Nuclear Repulsion	2734.42774332	Eh

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