oxpoconazole_CONF182_octanol

Title:	oxpoconazole_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212162
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_CONF182_octanol
Cl	-5.037764	1.310446	-2.422476
O	1.843336	1.476706	-0.616933
O	2.134053	-1.293596	2.438350
N	1.909190	-0.593174	0.290119
N	1.891180	-2.874856	0.829178
N	0.982556	-4.789283	0.238202
C	1.828749	0.855407	0.646543
C	2.070435	-0.755767	-1.178737
C	2.565465	0.654084	-1.495606
C	0.486682	1.165270	1.304351
C	3.029243	1.331421	1.460642
C	3.117508	-1.774016	-1.604309
C	0.739813	-1.004353	-1.883864
C	0.223392	2.649809	1.528966
C	1.993065	-1.514893	1.253900
C	-1.224369	2.918955	1.955544
C	-2.216750	2.537134	0.892441
C	2.846245	-3.837624	1.041549
C	0.782357	-3.509579	0.363864
C	-2.337687	3.301165	-0.266858
C	-2.997433	1.390615	1.004021
C	2.270746	-5.005320	0.646553
C	-3.200893	2.935129	-1.287226
C	-3.867971	1.005406	-0.006303
C	-3.959284	1.782706	-1.148107
H	3.649234	0.735656	-1.337824
H	2.349197	0.952339	-2.521491
H	0.424008	0.642920	2.260759
H	-0.294216	0.745085	0.664980
H	2.971892	1.028020	2.502111
H	3.068903	2.420751	1.431639
H	3.969160	0.957333	1.051334
H	3.401783	-1.561309	-2.636833
H	2.755863	-2.800171	-1.586361
H	4.021857	-1.709540	-0.998139
H	0.336153	-1.990917	-1.667404
H	-0.011339	-0.262392	-1.612179
H	0.882987	-0.951525	-2.964048
H	0.887668	3.038563	2.304545
H	0.436244	3.219915	0.621280
H	-1.327032	3.981310	2.189989
H	-1.442472	2.375589	2.878555
H	3.828608	-3.604065	1.416415
H	-0.144061	-2.989634	0.179009
H	-1.746484	4.202070	-0.383208
H	-2.926657	0.776554	1.893940
H	2.714832	-5.988364	0.635449
H	-3.279304	3.542636	-2.178937
H	-4.462581	0.107987	0.100608

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	1.734983
O2	C7	1.408047
O2	C9	1.403654
O3	C15	1.213166
N4	C7	1.493953
N4	C8	1.486598
N4	C15	1.336217
N5	C15	1.428380
N5	C18	1.372652
N5	C19	1.359735
N6	C22	1.368523
N6	C19	1.301350
C7	C11	1.526608
C7	C10	1.526391
C8	C9	1.527462
C8	C13	1.526288
C8	C12	1.521284
C9	H26	1.098228
C9	H27	1.090031
C10	C14	1.524346
C10	H29	1.093230
C10	H28	1.091556
C11	H32	1.091292
C11	H31	1.090437
C11	H30	1.086278
C12	H33	1.091862
C12	H35	1.090617
C12	H34	1.088165
C13	H38	1.090911
C13	H37	1.090206
C13	H36	1.087706
C14	C16	1.533108
C14	H40	1.092804
C14	H39	1.092664
C16	C17	1.503594
C16	H42	1.093053
C16	H41	1.092750
C17	C20	1.393680
C17	C21	1.391554
C18	C22	1.360417
C18	H43	1.077085
C19	H44	1.078316
C20	C23	1.385734
C20	H45	1.083830
C21	C24	1.388156
C21	H46	1.083529
C22	H47	1.078754
C23	C25	1.386575
C23	H48	1.081832
C24	C25	1.384287
C24	H49	1.081828

Solvation input


CPCM Dielectric	-0.03085912Eh
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	-1513.52195898	Eh
Nuclear Repulsion	2421.06361820	Eh
Electronic Energy	-3934.58557718	Eh
One Electron Energy	-6879.16056318	Eh
Two Electron Energy	2944.57498599	Eh
Potential Energy	-3021.67767445	Eh
Kinetic Energy	1508.15571547	Eh
Virial Ratio	2.00355815
Dispersion correction	-0.028786909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.78415	-24.11596	1.66819
y	4.51260	-2.80649	1.70611
z	5.19797	-5.91979	-0.72182
μ [Debye]			6.33652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52195898	Eh
Final Single Point Energy	-1513.55074589
CPCM Dielectric	-0.03085912	Eh
Nuclear Repulsion	2421.0636182	Eh
Dispersion correction	-0.028786909	Eh

Report data

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