difenoconazole_RR_CONF64_gas

Title:	difenoconazole_RR_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210222
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_RR_CONF64_gas
Cl	0.523745	-0.364076	1.992125
Cl	-7.463683	-1.101372	1.035764
O	3.186766	-0.187114	0.771607
O	3.469269	0.648013	-1.269416
O	-2.456915	-1.292227	-1.990965
N	3.716777	2.602125	0.746868
N	4.393914	3.427794	-0.056394
N	5.568674	3.009563	1.807704
C	2.589725	0.625101	-0.191831
C	4.034105	-1.125201	0.126624
C	2.452487	2.048449	0.354702
C	4.082079	-0.618898	-1.324812
C	1.219317	0.095790	-0.613606
C	3.510432	-2.540406	0.257101
C	0.253628	-0.358856	0.281736
C	0.874900	0.093364	-1.963146
C	-0.983387	-0.820632	-0.143057
C	-0.352366	-0.354319	-2.413488
C	-1.284537	-0.818315	-1.497479
C	4.436689	2.356550	1.852521
C	5.493809	3.646871	0.619221
C	-3.595704	-1.225649	-1.238670
C	-4.355537	-2.376708	-1.107745
C	-4.023728	-0.033598	-0.669061
C	-5.553145	-2.338851	-0.411337
C	-5.214845	0.001936	0.035677
C	-5.975754	-1.150529	0.161341
H	5.018108	-1.050683	0.599067
H	1.772397	2.047579	1.206684
H	2.029651	2.694723	-0.412511
H	5.096505	-0.496446	-1.704084
H	3.539928	-1.295379	-1.998000
H	2.529160	-2.646280	-0.207329
H	3.426029	-2.834146	1.302488
H	4.191908	-3.239921	-0.230083
H	1.591004	0.462007	-2.684672
H	-1.696825	-1.180612	0.585969
H	-0.589828	-0.345478	-3.468617
H	4.094158	1.712872	2.647091
H	6.270049	4.296622	0.246490
H	-4.014480	-3.299500	-1.557713
H	-3.436847	0.869604	-0.775964
H	-6.150109	-3.234467	-0.311219
H	-5.553392	0.928021	0.478887

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	1.731595
Cl2	C27	1.726547
O3	C10	1.419152
O3	C9	1.394405
O4	C12	1.408428
O4	C9	1.391155
O5	C22	1.366463
O5	C19	1.357421
N6	C11	1.434845
N6	C20	1.342032
N6	N7	1.336216
N7	C21	1.309282
N8	C21	1.350651
N8	C20	1.307603
C9	C11	1.530834
C9	C13	1.528425
C10	C12	1.537957
C10	C14	1.514616
C10	H28	1.094083
C11	H29	1.090136
C11	H30	1.088612
C12	H32	1.097605
C12	H31	1.089909
C13	C15	1.393160
C13	C16	1.392798
C14	H35	1.091366
C14	H33	1.090779
C14	H34	1.089147
C15	C17	1.387044
C16	C18	1.381814
C16	H36	1.081343
C17	C19	1.387500
C17	H37	1.081692
C18	C19	1.386834
C18	H38	1.081556
C20	H39	1.078420
C21	H40	1.078728
C22	C24	1.388756
C22	C23	1.385433
C23	C25	1.385887
C23	H41	1.081821
C24	C26	1.384441
C24	H42	1.082419
C25	C27	1.385160
C25	H43	1.080980
C26	C27	1.386705
C26	H44	1.081056

Total SCF energy

	Value	Units
Total Energy	-2044.66869103	Eh
Nuclear Repulsion	2716.96629243	Eh
Electronic Energy	-4761.63498346	Eh
One Electron Energy	-8203.87791335	Eh
Two Electron Energy	3442.24292988	Eh
Potential Energy	-4083.38981292	Eh
Kinetic Energy	2038.72112189	Eh
Virial Ratio	2.00291730
Dispersion correction	-0.024645701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.37478	-27.07224	-0.69746
y	-4.06437	2.71400	-1.35037
z	-10.03062	9.22477	-0.80585
μ [Debye]			4.37258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66869103	Eh
Final Single Point Energy	-2044.69333673
Nuclear Repulsion	2716.96629243	Eh
Dispersion correction	-0.024645701	Eh

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