oxpoconazole_CONF103_water

Title:	oxpoconazole_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211953
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_CONF103_water
Cl	-6.009230	1.436540	-1.972315
O	2.885422	1.661593	-0.306882
O	1.956789	-1.280559	2.444431
N	2.385793	-0.422615	0.387329
N	1.641939	-2.629793	0.644254
N	0.334293	-4.172680	-0.225933
C	2.617815	0.963040	0.886375
C	2.792755	-0.546558	-1.038677
C	3.555604	0.774547	-1.170775
C	1.379402	1.582850	1.528303
C	3.821086	1.039300	1.820857
C	3.731911	-1.710074	-1.320725
C	1.608697	-0.557542	-1.999418
C	0.100167	1.474296	0.712715
C	2.019266	-1.383326	1.234891
C	-1.086690	2.125849	1.423924
C	-2.344584	1.981572	0.617035
C	2.281964	-3.829634	0.834990
C	0.467336	-2.900467	0.018786
C	-2.756985	2.982304	-0.257975
C	-3.095119	0.809234	0.675830
C	1.467432	-4.761218	0.272003
C	-3.881748	2.826031	-1.055551
C	-4.221662	0.632316	-0.113023
C	-4.603912	1.646625	-0.976877
H	4.608455	0.651572	-0.887629
H	3.522581	1.170778	-2.185052
H	1.614329	2.636804	1.705418
H	1.229492	1.142941	2.514940
H	4.716502	0.610068	1.369863
H	3.638272	0.521613	2.758258
H	4.027520	2.084908	2.051484
H	3.215409	-2.662761	-1.418329
H	4.502640	-1.805780	-0.555072
H	4.235353	-1.525547	-2.271315
H	1.979066	-0.475683	-3.021993
H	1.038578	-1.482185	-1.944270
H	0.929984	0.276222	-1.824078
H	0.229938	1.942420	-0.265765
H	-0.145214	0.425007	0.524718
H	-0.874332	3.183192	1.599364
H	-1.219375	1.663237	2.405424
H	3.243149	-3.900868	1.315486
H	-0.264698	-2.137367	-0.194775
H	-2.193620	3.905258	-0.323063
H	-2.799660	0.014442	1.350465
H	1.639401	-5.822536	0.194316
H	-4.186389	3.616554	-1.727803
H	-4.791204	-0.285032	-0.051412

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	1.734921
O2	C7	1.408351
O2	C9	1.407944
O3	C15	1.215505
N4	C7	1.490946
N4	C8	1.488111
N4	C15	1.332542
N5	C15	1.430003
N5	C18	1.373183
N5	C19	1.358001
N6	C22	1.370519
N6	C19	1.302349
C7	C10	1.526402
C7	C11	1.525429
C8	C9	1.531244
C8	C13	1.524840
C8	C12	1.521622
C9	H26	1.097174
C9	H27	1.089425
C10	C14	1.520990
C10	H28	1.094248
C10	H29	1.090617
C11	H30	1.090599
C11	H32	1.090459
C11	H31	1.086343
C12	H35	1.091387
C12	H34	1.090600
C12	H33	1.088078
C13	H36	1.090657
C13	H38	1.089292
C13	H37	1.087677
C14	C16	1.529369
C14	H40	1.093875
C14	H39	1.092430
C16	C17	1.501394
C16	H42	1.093141
C16	H41	1.092634
C17	C21	1.393247
C17	C20	1.391827
C18	C22	1.359509
C18	H43	1.076953
C19	H44	1.078797
C20	C23	1.387675
C20	H45	1.083264
C21	C24	1.386610
C21	H46	1.083569
C22	H47	1.077963
C23	C25	1.385175
C23	H48	1.081506
C24	C25	1.386067
C24	H49	1.081527

Solvation input


CPCM Dielectric	-0.03661038Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51219588	Eh
Nuclear Repulsion	2401.43329903	Eh
Electronic Energy	-3914.94549491	Eh
One Electron Energy	-6839.84109312	Eh
Two Electron Energy	2924.89559820	Eh
Potential Energy	-3021.68004729	Eh
Kinetic Energy	1508.16785141	Eh
Virial Ratio	2.00354360
Dispersion correction	-0.028901825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.33757	-31.57666	2.76091
y	1.70426	-0.36278	1.34148
z	3.62644	-4.30026	-0.67382
μ [Debye]			7.98798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51219588	Eh
Final Single Point Energy	-1513.54109771
CPCM Dielectric	-0.03661038	Eh
Nuclear Repulsion	2401.43329903	Eh
Dispersion correction	-0.028901825	Eh

Report data

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