difenoconazole_RS_CONF142_gas

Title:	difenoconazole_RS_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210014
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_CONF142_gas
Cl	1.551994	0.968883	2.870000
Cl	-7.524812	0.113656	-2.283912
O	2.717314	-0.711568	-1.154657
O	3.417371	0.405018	0.639802
O	-2.741187	1.945286	0.548643
N	3.721016	-2.407629	0.890263
N	4.646506	-2.240831	1.838980
N	5.443900	-3.528169	0.184271
C	2.414479	-0.438186	0.186561
C	3.581838	0.305229	-1.656177
C	2.445029	-1.756171	0.965955
C	3.740962	1.236216	-0.447812
C	1.031040	0.202550	0.296976
C	4.881038	-0.304375	-2.138594
C	0.577084	0.847224	1.448236
C	0.147806	0.136432	-0.776022
C	-0.689206	1.403926	1.518486
C	-1.120295	0.689596	-0.734342
C	-1.536819	1.330244	0.423892
C	4.216014	-3.174639	-0.092974
C	5.659310	-2.929586	1.376355
C	-3.823616	1.476386	-0.139260
C	-4.594623	2.393550	-0.835167
C	-4.190783	0.137515	-0.100719
C	-5.740983	1.975835	-1.492145
C	-5.330019	-0.281750	-0.766264
C	-6.101335	0.638721	-1.459544
H	3.080299	0.820369	-2.482043
H	1.677101	-2.416020	0.559678
H	2.218296	-1.584266	2.015897
H	4.758982	1.602466	-0.314743
H	3.064189	2.097136	-0.509241
H	5.509773	0.463410	-2.591821
H	5.436968	-0.760343	-1.318623
H	4.700979	-1.069701	-2.893307
H	0.465809	-0.359538	-1.682194
H	-1.019064	1.899878	2.421027
H	-1.764717	0.625393	-1.600702
H	3.652270	-3.444463	-0.971921
H	6.586911	-3.011225	1.920792
H	-4.302508	3.434995	-0.854562
H	-3.596951	-0.579796	0.450872
H	-6.346923	2.689925	-2.032014
H	-5.621286	-1.322440	-0.736924

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	1.728197
Cl2	C27	1.726720
O3	C10	1.425763
O3	C9	1.401896
O4	C12	1.406594
O4	C9	1.386439
O5	C22	1.365551
O5	C19	1.358065
N6	C11	1.434667
N6	C20	1.341671
N6	N7	1.335821
N7	C21	1.309266
N8	C21	1.351210
N8	C20	1.307498
C9	C11	1.531494
C9	C13	1.528606
C10	C12	1.533689
C10	C14	1.514022
C10	H28	1.094973
C11	H29	1.090951
C11	H30	1.087813
C12	H32	1.096804
C12	H31	1.090051
C13	C15	1.395378
C13	C16	1.391330
C14	H33	1.090970
C14	H34	1.090558
C14	H35	1.089833
C15	C17	1.385042
C16	C18	1.384127
C16	H36	1.080861
C17	C19	1.386367
C17	H37	1.081367
C18	C19	1.387598
C18	H38	1.081657
C20	H39	1.078499
C21	H40	1.078666
C22	C24	1.388839
C22	C23	1.385615
C23	C25	1.385730
C23	H41	1.081811
C24	C26	1.384410
C24	H42	1.082323
C25	C27	1.385204
C25	H43	1.080993
C26	C27	1.386662
C26	H44	1.081080

Total SCF energy

	Value	Units
Total Energy	-2044.66869403	Eh
Nuclear Repulsion	2696.75487550	Eh
Electronic Energy	-4741.42356953	Eh
One Electron Energy	-8163.56538765	Eh
Two Electron Energy	3422.14181813	Eh
Potential Energy	-4083.38833653	Eh
Kinetic Energy	2038.71964250	Eh
Virial Ratio	2.00291803
Dispersion correction	-0.024627082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.45356	-26.36276	-0.90920
y	-2.19547	3.09966	0.90419
z	-10.67777	9.66277	-1.01500
μ [Debye]			4.15679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66869403	Eh
Final Single Point Energy	-2044.69332111
Nuclear Repulsion	2696.7548755	Eh
Dispersion correction	-0.024627082	Eh

Report data

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