oxpoconazole_CONF248_octanol

Title:	oxpoconazole_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212115
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_CONF248_octanol
Cl	-5.537404	3.219968	1.904465
O	1.979552	1.127197	1.115226
O	3.800601	-2.268153	-1.128978
N	2.542404	-0.613617	-0.218276
N	1.679651	-2.784865	-0.509355
N	-0.106077	-3.935688	-1.087042
C	1.516787	-0.159920	0.771246
C	3.581960	0.424564	-0.411237
C	2.811698	1.634597	0.101685
C	0.090218	-0.068739	0.218591
C	1.534425	-0.990326	2.046943
C	4.809829	0.169137	0.461219
C	3.965691	0.626525	-1.869356
C	-0.086870	0.641616	-1.116362
C	2.769907	-1.865179	-0.636287
C	-1.511183	0.512006	-1.665146
C	-2.538750	1.174233	-0.791201
C	1.722946	-3.956081	0.208426
C	0.567464	-2.842253	-1.291353
C	-3.360476	0.435989	0.055030
C	-2.668302	2.561869	-0.784820
C	0.599076	-4.635122	-0.144784
C	-4.283687	1.053984	0.887213
C	-3.584034	3.198580	0.037660
C	-4.386154	2.434640	0.871633
H	3.470417	2.388801	0.534053
H	2.236463	2.110044	-0.700878
H	-0.492172	0.445274	0.988273
H	-0.339404	-1.070623	0.164042
H	1.075136	-1.967022	1.911712
H	0.963516	-0.473604	2.819325
H	2.550714	-1.131351	2.415994
H	5.315017	-0.756804	0.195340
H	4.550276	0.126884	1.519930
H	5.525030	0.982719	0.330807
H	4.623162	-0.153862	-2.244806
H	3.084457	0.676512	-2.510761
H	4.495628	1.576059	-1.965782
H	0.156013	1.702484	-1.020554
H	0.603395	0.237547	-1.862239
H	-1.760670	-0.545038	-1.792178
H	-1.539247	0.956854	-2.662555
H	2.515602	-4.178867	0.903014
H	0.324887	-2.068750	-2.003568
H	-3.288308	-0.644985	0.069455
H	-2.046981	3.164383	-1.437269
H	0.261213	-5.588940	0.229017
H	-4.913568	0.460191	1.535892
H	-3.671290	4.276723	0.023633

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	1.734606
O2	C7	1.410370
O2	C9	1.406125
O3	C15	1.211389
N4	C7	1.495622
N4	C8	1.481800
N4	C15	1.338992
N5	C15	1.431989
N5	C18	1.374347
N5	C19	1.360799
N6	C22	1.369050
N6	C19	1.300385
C7	C10	1.532593
C7	C11	1.522264
C8	C12	1.527771
C8	C9	1.523343
C8	C13	1.521233
C9	H27	1.095925
C9	H26	1.090723
C10	C14	1.522519
C10	H28	1.093525
C10	H29	1.091477
C11	H31	1.090648
C11	H32	1.090381
C11	H30	1.087736
C12	H35	1.091071
C12	H34	1.090881
C12	H33	1.087784
C13	H38	1.091671
C13	H37	1.091088
C13	H36	1.087306
C14	C16	1.531871
C14	H40	1.093650
C14	H39	1.092526
C16	C17	1.502737
C16	H41	1.093491
C16	H42	1.092475
C17	C21	1.393685
C17	C20	1.391526
C18	C22	1.359757
C18	H43	1.077214
C19	H44	1.079074
C20	C23	1.388080
C20	H45	1.083476
C21	C24	1.385799
C21	H46	1.083860
C22	H47	1.078725
C23	C25	1.384541
C23	H48	1.081723
C24	C25	1.386547
C24	H49	1.081759

Solvation input


CPCM Dielectric	-0.03066669Eh
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	-1513.51951533	Eh
Nuclear Repulsion	2415.87153065	Eh
Electronic Energy	-3929.39104599	Eh
One Electron Energy	-6868.33353329	Eh
Two Electron Energy	2938.94248730	Eh
Potential Energy	-3021.67543332	Eh
Kinetic Energy	1508.15591799	Eh
Virial Ratio	2.00355639
Dispersion correction	-0.029876755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.99016	-28.77681	1.21335
y	-3.76424	5.25265	1.48841
z	-6.88209	7.04726	0.16518
μ [Debye]			4.89906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51951533	Eh
Final Single Point Energy	-1513.54939209
CPCM Dielectric	-0.03066669	Eh
Nuclear Repulsion	2415.87153065	Eh
Dispersion correction	-0.029876755	Eh

Report data

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