oxpoconazole_CONF268_octanol

Title:	oxpoconazole_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435776
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF268_octanol
Cl	-6.287972	1.659790	-1.308174
O	2.416523	1.701825	0.040944
O	2.421292	-1.735298	2.328726
N	2.261041	-0.511387	0.421323
N	1.908215	-2.831478	0.411702
N	0.677859	-4.394170	-0.531211
C	2.405740	0.800504	1.118298
C	2.480309	-0.353364	-1.042471
C	3.058792	1.065306	-1.033660
C	1.219196	1.120964	2.024863
C	3.719631	0.910292	1.892594
C	3.497037	-1.321562	-1.630414
C	1.187336	-0.367329	-1.850691
C	-0.176750	1.045223	1.409798
C	2.228242	-1.643044	1.134989
C	-0.608356	2.276995	0.607640
C	-2.024856	2.155047	0.120185
C	2.668897	-3.975440	0.409445
C	0.709650	-3.151844	-0.148462
C	-3.098224	2.302188	0.997297
C	-2.305925	1.854927	-1.209402
C	1.899972	-4.915834	-0.201288
C	-4.408101	2.152515	0.569612
C	-3.609914	1.700871	-1.659162
C	-4.652975	1.849419	-0.761086
H	4.148750	1.047589	-0.906082
H	2.837805	1.607926	-1.952671
H	1.389170	2.121526	2.434939
H	1.265477	0.446683	2.880391
H	4.577734	0.601912	1.294104
H	3.715827	0.311448	2.798931
H	3.869669	1.951199	2.182459
H	4.375086	-1.427460	-0.991979
H	3.837152	-0.928193	-2.590393
H	3.085409	-2.310076	-1.825459
H	1.403904	-0.083624	-2.881637
H	0.724693	-1.350591	-1.887060
H	0.455622	0.340211	-1.460640
H	-0.278119	0.147180	0.793503
H	-0.886155	0.909593	2.230258
H	0.056831	2.433560	-0.240851
H	-0.512401	3.161875	1.243843
H	3.669979	-4.004468	0.805522
H	-0.106534	-2.449075	-0.207271
H	-2.915126	2.543915	2.037836
H	-1.496155	1.745185	-1.921015
H	2.160329	-5.939618	-0.419716
H	-5.226084	2.273877	1.267115
H	-3.803352	1.470684	-2.698344

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	1.734497
O2	C7	1.404702
O2	C9	1.404436
O3	C15	1.212760
N4	C8	1.488537
N4	C15	1.338298
N4	C7	1.492572
N5	C18	1.373787
N5	C15	1.427563
N5	C19	1.361241
N6	C19	1.300339
N6	C22	1.369139
C7	C11	1.529018
C7	C10	1.527233
C8	C9	1.532105
C8	C12	1.522110
C8	C13	1.524859
C9	H27	1.089887
C9	H26	1.097542
C10	H29	1.090287
C10	C14	1.527320
C10	H28	1.094613
C11	H32	1.090881
C11	H30	1.090701
C11	H31	1.086313
C12	H34	1.091777
C12	H33	1.090772
C12	H35	1.088412
C13	H37	1.087274
C13	H38	1.090027
C13	H36	1.090981
C14	H40	1.093072
C14	H39	1.093881
C14	C16	1.531993
C16	H42	1.094063
C16	C17	1.502982
C16	H41	1.089460
C17	C21	1.391716
C17	C20	1.393949
C18	H43	1.076979
C18	C22	1.359625
C19	H44	1.078656
C20	C23	1.386035
C20	H45	1.083826
C21	C24	1.387950
C21	H46	1.083588
C22	H47	1.078717
C23	H48	1.081820
C23	C25	1.386574
C24	C25	1.384407
C24	H49	1.081806

Solvation input


CPCM Dielectric	-0.03086433Eh
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	-1513.51971780	Eh
Nuclear Repulsion	2409.74341329	Eh
Electronic Energy	-3923.26313109	Eh
One Electron Energy	-6856.21726181	Eh
Two Electron Energy	2932.95413072	Eh
Potential Energy	-3021.67453727	Eh
Kinetic Energy	1508.15481947	Eh
Virial Ratio	2.00355726
Dispersion correction	-0.029847045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.30252	-30.98519	2.31733
y	2.25800	-0.64632	1.61168
z	1.50172	-2.26260	-0.76088
μ [Debye]			7.43078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5197178	Eh
Final Single Point Energy	-1513.54956485
CPCM Dielectric	-0.03086433	Eh
Nuclear Repulsion	2409.74341329	Eh
Dispersion correction	-0.029847045	Eh

Report data

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