difenoconazole_RR_CONF53_gas

Title:	difenoconazole_RR_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465206
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_CONF53_gas
Cl	0.464126	2.129347	1.321228
Cl	-7.262522	0.083279	1.250078
O	3.660959	0.636288	-1.495808
O	2.658207	2.479665	-0.724067
O	-2.052625	-1.813333	-0.620882
N	3.748481	-0.417700	1.162362
N	4.447074	-1.233383	0.364358
N	3.732522	-2.420021	2.043434
C	2.799368	1.127138	-0.490748
C	3.729647	1.602336	-2.565961
C	3.536531	0.985739	0.851908
C	2.692790	2.634079	-2.129071
C	1.483084	0.363692	-0.498599
C	3.453557	0.962979	-3.904574
C	0.388766	0.749787	0.276657
C	1.322441	-0.776517	-1.286099
C	-0.809404	0.054420	0.260719
C	0.141677	-1.488578	-1.319804
C	-0.938204	-1.069896	-0.548256
C	3.326904	-1.168221	2.170285
C	4.413188	-2.440564	0.916113
C	-3.252277	-1.319931	-0.157465
C	-3.855564	-1.949184	0.916715
C	-3.868897	-0.257456	-0.800251
C	-5.098311	-1.515888	1.352277
C	-5.105940	0.180633	-0.359194
C	-5.717505	-0.452047	0.714247
H	4.733975	2.037090	-2.554942
H	2.954244	1.405851	1.668695
H	4.501178	1.494699	0.815087
H	2.976522	3.659323	-2.358849
H	1.711177	2.430061	-2.572572
H	3.517368	1.716802	-4.689890
H	2.456188	0.524568	-3.942710
H	4.184636	0.191326	-4.142491
H	2.135623	-1.109290	-1.915294
H	-1.631534	0.395514	0.875258
H	0.041199	-2.362023	-1.949629
H	2.732945	-0.771540	2.979491
H	4.893836	-3.301009	0.476695
H	-3.369170	-2.785824	1.400867
H	-3.399556	0.219707	-1.651376
H	-5.583225	-2.007844	2.183964
H	-5.599078	1.003577	-0.857589
H	4.759054	-0.896590	-0.543705

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	1.732049
Cl2	C27	1.720688
O3	C10	1.443327
O3	C9	1.411885
O4	C9	1.379744
O4	C12	1.413887
O5	C22	1.377449
O5	C19	1.341606
N6	C20	1.325488
N6	N7	1.337977
N6	C11	1.452909
N7	H45	1.017516
N7	C21	1.327730
N8	C21	1.317035
N8	C20	1.321976
C9	C11	1.538222
C9	C13	1.521682
C10	C14	1.508936
C10	H28	1.094444
C10	C12	1.526578
C11	H30	1.091302
C11	H29	1.087517
C12	H31	1.088314
C12	H32	1.096303
C13	C15	1.395573
C13	C16	1.395005
C14	H33	1.090432
C14	H35	1.089279
C14	H34	1.090139
C15	C17	1.385424
C16	H36	1.080689
C16	C18	1.379264
C17	H37	1.081620
C17	C19	1.391085
C18	H38	1.081518
C18	C19	1.391662
C20	H39	1.079332
C21	H40	1.079109
C22	C24	1.386451
C22	C23	1.383393
C23	C25	1.386319
C23	H41	1.082104
C24	H42	1.082765
C24	C26	1.384460
C25	C27	1.386449
C25	H43	1.081141
C26	H44	1.081120
C26	C27	1.388010

Total SCF energy

	Value	Units
Total Energy	-2045.04134644	Eh
Nuclear Repulsion	2784.83590882	Eh
Electronic Energy	-4829.87725526	Eh
One Electron Energy	-8315.58672867	Eh
Two Electron Energy	3485.70947341	Eh
Potential Energy	-4084.10851570	Eh
Kinetic Energy	2039.06716925	Eh
Virial Ratio	2.00292986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.90122	-23.89082	6.01040
y	-1.19877	0.62156	-0.57721
z	-19.19840	18.61410	-0.58430
μ [Debye]			15.41919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04134644	Eh
Dispersion correction	-0.02589726	Eh
Final Single Point Energy	-2045.0672437	Eh
Nuclear Repulsion	2784.83590882	Eh

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