oxpoconazole_CONF164_octanol

Title:	oxpoconazole_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212175
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF164_octanol
Cl	-5.645654	4.022710	1.326365
O	1.114891	1.110954	0.579915
O	1.177817	-2.950880	1.283602
N	1.784331	-1.016497	0.260717
N	2.687177	-3.084344	-0.398849
N	4.242019	-4.546517	-0.931154
C	0.815780	-0.183845	1.036251
C	2.788847	-0.151359	-0.418771
C	2.493662	1.157025	0.319875
C	-0.642682	-0.503226	0.714920
C	1.059171	-0.262944	2.543883
C	4.237322	-0.557160	-0.185200
C	2.513102	0.031885	-1.907847
C	-1.064586	-0.495567	-0.751556
C	1.819367	-2.339538	0.454524
C	-1.294612	0.873303	-1.406116
C	-2.372290	1.675916	-0.733421
C	2.593987	-3.271180	-1.755526
C	3.681437	-3.897837	0.047267
C	-3.715660	1.436893	-1.017020
C	-2.068015	2.656626	0.207376
C	3.564784	-4.175066	-2.060003
C	-4.726831	2.149543	-0.390877
C	-3.064838	3.381846	0.845084
C	-4.390007	3.120643	0.539006
H	3.082144	1.230323	1.243672
H	2.712347	2.034581	-0.288416
H	-1.256395	0.197351	1.289078
H	-0.865922	-1.484355	1.134459
H	0.493030	0.532635	3.030291
H	2.111061	-0.131530	2.801167
H	0.729994	-1.208244	2.965795
H	4.424854	-0.829219	0.854175
H	4.876047	0.297752	-0.416563
H	4.564996	-1.372050	-0.828506
H	1.486693	0.342239	-2.101052
H	3.171644	0.807677	-2.301167
H	2.711112	-0.869054	-2.483267
H	-0.344325	-1.056240	-1.354004
H	-1.997882	-1.060697	-0.823080
H	-1.576699	0.699275	-2.447636
H	-0.371196	1.450356	-1.429460
H	1.834623	-2.805284	-2.358701
H	3.958637	-3.945467	1.089110
H	-3.985834	0.683533	-1.748016
H	-1.033776	2.863159	0.453466
H	3.800594	-4.584762	-3.029789
H	-5.762545	1.950456	-0.631696
H	-2.804745	4.141800	1.569817

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	C25	1.735024
O2	C7	1.405067
O2	C9	1.403835
O3	C15	1.213547
N4	C7	1.494274
N4	C8	1.489705
N4	C15	1.337620
N5	C15	1.426911
N5	C18	1.372649
N5	C19	1.359906
N6	C22	1.367817
N6	C19	1.300902
C7	C11	1.529199
C7	C10	1.527210
C8	C9	1.531209
C8	C13	1.525438
C8	C12	1.522271
C9	H26	1.097763
C9	H27	1.089929
C10	C14	1.525980
C10	H28	1.094125
C10	H29	1.090167
C11	H30	1.090896
C11	H31	1.090842
C11	H32	1.086259
C12	H34	1.091958
C12	H33	1.090635
C12	H35	1.088696
C13	H37	1.090977
C13	H36	1.089570
C13	H38	1.087202
C14	C16	1.534655
C14	H39	1.093652
C14	H40	1.093402
C16	C17	1.502696
C16	H41	1.092988
C16	H42	1.089143
C17	C20	1.393630
C17	C21	1.392650
C18	C22	1.360942
C18	H43	1.075878
C19	H44	1.079141
C20	C23	1.386503
C20	H45	1.083928
C21	C24	1.387902
C21	H46	1.082990
C22	H47	1.078861
C23	C25	1.386062
C23	H48	1.081819
C24	C25	1.384913
C24	H49	1.081858

Solvation input


CPCM Dielectric	-0.03000871Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51936906	Eh
Nuclear Repulsion	2409.57283017	Eh
Electronic Energy	-3923.09219923	Eh
One Electron Energy	-6855.72043572	Eh
Two Electron Energy	2932.62823649	Eh
Potential Energy	-3021.67429105	Eh
Kinetic Energy	1508.15492200	Eh
Virial Ratio	2.00355696
Dispersion correction	-0.030409201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.06427	-25.14950	0.91477
y	-7.32321	9.03263	1.70943
z	-7.73410	6.75864	-0.97545
μ [Debye]			5.51661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51936906	Eh
Final Single Point Energy	-1513.54977826
CPCM Dielectric	-0.03000871	Eh
Nuclear Repulsion	2409.57283017	Eh
Dispersion correction	-0.030409201	Eh

Report data

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