oxpoconazole_CONF380_octanol

Title:	oxpoconazole_CONF380_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435754
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_CONF380_octanol
Cl	-5.852254	1.807245	-2.039447
O	3.184025	1.551006	0.207402
O	1.280722	-1.512257	2.214456
N	2.301205	-0.522147	0.448861
N	1.479506	-2.720286	0.301664
N	1.805873	-4.727001	-0.537009
C	2.605526	0.729450	1.195812
C	2.726972	-0.409731	-0.967940
C	2.789152	1.113458	-1.067588
C	1.358974	1.399582	1.794439
C	3.657463	0.503699	2.271864
C	4.114385	-1.006073	-1.186960
C	1.731840	-0.934634	-1.993575
C	0.140714	1.509672	0.887092
C	1.688542	-1.531722	1.072960
C	-1.094430	2.002870	1.644838
C	-2.312527	1.980250	0.766951
C	0.251411	-3.171173	-0.113321
C	2.375039	-3.707735	0.039469
C	-3.043925	0.805259	0.606924
C	-2.704069	3.100824	0.040629
C	0.482234	-4.402132	-0.645174
C	-4.131461	0.741301	-0.250243
C	-3.790201	3.058383	-0.822048
C	-4.494882	1.873986	-0.961667
H	3.527794	1.444643	-1.798644
H	1.816804	1.526142	-1.360615
H	1.673958	2.399831	2.105923
H	1.080653	0.874835	2.707836
H	3.282376	-0.124286	3.076805
H	3.947344	1.460730	2.707965
H	4.550172	0.036298	1.855541
H	4.437829	-0.815620	-2.211204
H	4.127051	-2.084811	-1.044056
H	4.855481	-0.568084	-0.517815
H	1.775075	-2.012764	-2.132225
H	0.707062	-0.651484	-1.750647
H	1.970334	-0.485152	-2.959416
H	0.334664	2.189502	0.053976
H	-0.098267	0.539283	0.443119
H	-0.917774	3.013353	2.021290
H	-1.257442	1.365831	2.518197
H	-0.647189	-2.585077	-0.015983
H	3.413475	-3.633548	0.320276
H	-2.765018	-0.082408	1.163039
H	-2.155658	4.029464	0.145015
H	-0.234821	-5.068257	-1.098790
H	-4.686757	-0.180835	-0.358014
H	-4.079972	3.941000	-1.376240

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	1.734509
O2	C7	1.409457
O2	C9	1.404625
O3	C15	1.212316
N4	C15	1.335701
N4	C7	1.488974
N4	C8	1.483658
N5	C15	1.432228
N5	C19	1.358595
N5	C18	1.372490
N6	C19	1.301991
N6	C22	1.367209
C7	C10	1.536660
C7	C11	1.521651
C8	C9	1.527711
C8	C12	1.525945
C8	C13	1.522412
C9	H26	1.090742
C9	H27	1.096190
C10	H28	1.093954
C10	C14	1.523009
C10	H29	1.089549
C11	H31	1.090928
C11	H32	1.090283
C11	H30	1.087651
C12	H35	1.090327
C12	H33	1.090855
C12	H34	1.088236
C13	H38	1.091679
C13	H36	1.087868
C13	H37	1.090577
C14	H39	1.092643
C14	C16	1.530687
C14	H40	1.093562
C16	H42	1.093228
C16	H41	1.092703
C16	C17	1.501652
C17	C21	1.391594
C17	C20	1.393254
C18	H43	1.077249
C18	C22	1.360664
C19	H44	1.078288
C20	H45	1.083977
C20	C23	1.386204
C21	C24	1.387694
C21	H46	1.083524
C22	H47	1.078730
C23	H48	1.081805
C23	C25	1.386064
C24	H49	1.081716
C24	C25	1.385231

Solvation input


CPCM Dielectric	-0.03101804Eh
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	-1513.52112138	Eh
Nuclear Repulsion	2406.27280579	Eh
Electronic Energy	-3919.79392717	Eh
One Electron Energy	-6849.11222460	Eh
Two Electron Energy	2929.31829743	Eh
Potential Energy	-3021.68091107	Eh
Kinetic Energy	1508.15978968	Eh
Virial Ratio	2.00355488
Dispersion correction	-0.029088819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36058	-30.17602	1.18456
y	1.68954	0.18203	1.87158
z	5.13161	-5.74368	-0.61206
μ [Debye]			5.84094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52112138	Eh
Final Single Point Energy	-1513.5502102
CPCM Dielectric	-0.03101804	Eh
Nuclear Repulsion	2406.27280579	Eh
Dispersion correction	-0.029088819	Eh

Report data

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