difenoconazole_RS_CONF113_gas

Title:	difenoconazole_RS_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210036
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_CONF113_gas
Cl	0.684789	0.254189	2.426934
Cl	-7.011546	1.863533	0.860871
O	4.004984	0.264619	-0.631606
O	3.333073	1.077538	1.323085
O	-2.152340	-0.083271	-1.756883
N	2.949771	-2.419927	0.409840
N	3.526624	-2.864364	-0.709293
N	1.652854	-4.021669	-0.279500
C	3.105194	0.046481	0.413353
C	4.299020	1.653561	-0.700907
C	3.449599	-1.274994	1.115384
C	3.595081	2.220349	0.543831
C	1.671546	0.047355	-0.114418
C	5.800197	1.850043	-0.708174
C	0.548729	0.143932	0.701451
C	1.441295	-0.116637	-1.478704
C	-0.741642	0.116730	0.192777
C	0.169314	-0.142560	-2.014620
C	-0.928624	-0.017953	-1.175165
C	1.826357	-3.114646	0.645328
C	2.718885	-3.825982	-1.084137
C	-3.255798	0.384770	-1.101124
C	-3.358058	1.716582	-0.721894
C	-4.305390	-0.490569	-0.875894
C	-4.515282	2.170673	-0.112596
C	-5.468624	-0.034355	-0.275763
C	-5.566443	1.293116	0.107387
H	3.864951	2.075797	-1.614333
H	3.009878	-1.274534	2.111262
H	4.531348	-1.356418	1.216191
H	4.222383	2.899950	1.121963
H	2.668278	2.742001	0.279738
H	6.244793	1.506552	0.226771
H	6.262293	1.299801	-1.527182
H	6.045656	2.905096	-0.835460
H	2.289089	-0.234539	-2.138300
H	-1.581787	0.186685	0.870062
H	0.021254	-0.270092	-3.078332
H	1.183819	-2.922316	1.491308
H	2.907386	-4.413171	-1.969126
H	-2.540822	2.402173	-0.905225
H	-4.215783	-1.525404	-1.178286
H	-4.601321	3.206860	0.183251
H	-6.292042	-0.713084	-0.103296

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	1.734347
Cl2	C27	1.726684
O3	C10	1.421415
O3	C9	1.396118
O4	C12	1.407800
O4	C9	1.393779
O5	C22	1.366273
O5	C19	1.356519
N6	C11	1.434745
N6	C20	1.341696
N6	N7	1.335194
N7	C21	1.310595
N8	C21	1.349873
N8	C20	1.306943
C9	C11	1.535499
C9	C13	1.527707
C10	C12	1.538230
C10	C14	1.513998
C10	H28	1.095923
C11	H30	1.089483
C11	H29	1.088636
C12	H32	1.095824
C12	H31	1.090689
C13	C16	1.393264
C13	C15	1.391290
C14	H33	1.090768
C14	H35	1.090683
C14	H34	1.089529
C15	C17	1.387280
C16	C18	1.380512
C16	H36	1.080612
C17	C19	1.387216
C17	H37	1.081412
C18	C19	1.387689
C18	H38	1.081513
C20	H39	1.079596
C21	H40	1.078670
C22	C23	1.388523
C22	C24	1.385132
C23	C25	1.384417
C23	H41	1.082368
C24	C26	1.386146
C24	H42	1.081829
C25	C27	1.386881
C25	H43	1.081023
C26	C27	1.385118
C26	H44	1.080942

Total SCF energy

	Value	Units
Total Energy	-2044.66693242	Eh
Nuclear Repulsion	2769.75823604	Eh
Electronic Energy	-4814.42516846	Eh
One Electron Energy	-8309.82585919	Eh
Two Electron Energy	3495.40069073	Eh
Potential Energy	-4083.38798173	Eh
Kinetic Energy	2038.72104931	Eh
Virial Ratio	2.00291648
Dispersion correction	-0.025517463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.06335	-30.67035	0.39300
y	3.13979	-1.73626	1.40354
z	-10.10661	10.02571	-0.08091
μ [Debye]			3.71043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66693242	Eh
Final Single Point Energy	-2044.69244988
Nuclear Repulsion	2769.75823604	Eh
Dispersion correction	-0.025517463	Eh

Report data

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