difenoconazole_RS_CONF9_gas

Title:	difenoconazole_RS_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209956
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_CONF9_gas
Cl	1.179343	1.044066	-2.262289
Cl	-6.917243	-0.225212	-1.416149
O	3.798713	0.839756	-0.912695
O	3.982121	-0.187548	1.045467
O	-2.109487	1.291765	1.561933
N	2.413105	-2.404187	-0.006687
N	1.121526	-2.673962	-0.221846
N	1.871166	-3.807084	1.561954
C	3.156552	-0.068103	-0.083285
C	4.342709	1.835258	-0.066502
C	3.110399	-1.424054	-0.793742
C	4.647830	1.047972	1.221146
C	1.758277	0.381966	0.327209
C	5.545462	2.466948	-0.725195
C	0.811422	0.849147	-0.582562
C	1.348924	0.237276	1.648374
C	-0.479844	1.162642	-0.195612
C	0.060122	0.528729	2.057977
C	-0.856582	0.987221	1.128153
C	2.842174	-3.083605	1.067693
C	0.841097	-3.519331	0.738739
C	-3.192600	0.911499	0.824714
C	-4.292481	1.756501	0.835555
C	-3.240015	-0.289402	0.127079
C	-5.443767	1.403967	0.151651
C	-4.389165	-0.634984	-0.564852
C	-5.486695	0.210895	-0.551526
H	3.584744	2.603295	0.135323
H	4.130546	-1.760926	-0.983842
H	2.594352	-1.334570	-1.747076
H	5.716830	0.855588	1.346831
H	4.284855	1.570220	2.110982
H	6.314728	1.722816	-0.933875
H	5.269594	2.949435	-1.661947
H	5.975404	3.228802	-0.074449
H	2.050153	-0.145080	2.376515
H	-1.186483	1.527935	-0.928765
H	-0.236988	0.390044	3.088543
H	3.852026	-3.019422	1.441120
H	-0.141290	-3.951629	0.846919
H	-4.247186	2.687926	1.384075
H	-2.389739	-0.959610	0.114924
H	-6.301376	2.062059	0.161000
H	-4.427831	-1.567949	-1.109702

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	1.730561
Cl2	C27	1.727492
O3	C10	1.415273
O3	C9	1.387263
O4	C12	1.414405
O4	C9	1.403536
O5	C22	1.364268
O5	C19	1.360398
N6	C11	1.437475
N6	C20	1.341641
N6	N7	1.336880
N7	C21	1.309967
N8	C21	1.349640
N8	C20	1.307889
C9	C11	1.531497
C9	C13	1.525202
C10	C12	1.539791
C10	C14	1.509809
C10	H28	1.097782
C11	H29	1.091018
C11	H30	1.087730
C12	H32	1.093756
C12	H31	1.093421
C13	C15	1.393727
C13	C16	1.390677
C14	H33	1.090436
C14	H35	1.090294
C14	H34	1.089220
C15	C17	1.383972
C16	C18	1.383376
C16	H36	1.080790
C17	C19	1.387465
C17	H37	1.081800
C18	C19	1.383884
C18	H38	1.081469
C20	H39	1.078595
C21	H40	1.078735
C22	C24	1.389642
C22	C23	1.387041
C23	C25	1.384725
C23	H41	1.081886
C24	C26	1.385186
C24	H42	1.082726
C25	C27	1.385540
C25	H43	1.081048
C26	C27	1.385735
C26	H44	1.081101

Total SCF energy

	Value	Units
Total Energy	-2044.66939658	Eh
Nuclear Repulsion	2782.29769137	Eh
Electronic Energy	-4826.96708795	Eh
One Electron Energy	-8335.02415785	Eh
Two Electron Energy	3508.05706990	Eh
Potential Energy	-4083.38972663	Eh
Kinetic Energy	2038.72033004	Eh
Virial Ratio	2.00291804
Dispersion correction	-0.025599726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.08591	-29.62162	1.46428
y	5.32320	-4.03780	1.28540
z	10.19722	-9.88406	0.31316
μ [Debye]			5.01607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66939658	Eh
Final Single Point Energy	-2044.69499631
Nuclear Repulsion	2782.29769137	Eh
Dispersion correction	-0.025599726	Eh

Report data

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