fenbuconazole_CONF8_octanol

Title:	fenbuconazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209221
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF8_octanol
Cl	5.472927	-0.038497	-0.026700
N	-3.800425	0.855858	0.262693
N	-4.073829	1.184614	1.529012
N	-5.837628	0.182365	0.582176
N	-2.486032	-2.248553	-0.825879
C	-1.441292	0.031354	-0.089852
C	-1.111544	-0.096819	1.415159
C	-2.520098	1.123629	-0.337794
C	-0.247068	0.408341	-0.963855
C	-0.135459	-1.209883	1.809644
C	1.288966	-0.977909	1.390194
C	-2.007652	-1.248281	-0.520786
C	0.587584	1.448482	-0.564384
C	0.003850	-0.221231	-2.177586
C	1.834226	-1.630880	0.290718
C	2.082709	-0.058505	2.070280
C	1.672130	1.820850	-1.341432
C	1.086520	0.156556	-2.959857
C	-4.862957	0.259138	-0.288607
C	1.929892	1.172455	-2.540895
C	3.118273	-1.352418	-0.149687
C	3.371509	0.230762	1.650553
C	-5.302112	0.760629	1.675643
C	3.873685	-0.413882	0.531934
H	-2.044499	-0.271497	1.951883
H	-0.743523	0.868076	1.769845
H	-2.151868	2.073469	0.047275
H	-2.670969	1.238503	-1.410298
H	-0.489581	-2.171083	1.427488
H	-0.181792	-1.289785	2.898167
H	0.413662	1.970528	0.367419
H	-0.631133	-1.026271	-2.526267
H	1.244758	-2.361517	-0.249538
H	1.689328	0.455764	2.939815
H	2.320658	2.618155	-1.003093
H	1.269626	-0.353365	-3.896809
H	-4.878795	-0.086514	-1.310647
H	2.780789	1.460422	-3.144405
H	3.516526	-1.857370	-1.019113
H	3.971631	0.953046	2.187753
H	-5.836733	0.876924	2.605568

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	C24	1.735097
N2	C8	1.439279
N2	C19	1.337528
N2	N3	1.336561
N3	C23	1.307648
N4	C23	1.347901
N4	C19	1.309252
N5	C12	1.149988
C6	C8	1.555108
C6	C7	1.546034
C6	C9	1.527145
C6	C12	1.464218
C7	C10	1.532081
C7	H26	1.091908
C7	H25	1.090408
C8	H28	1.089139
C8	H27	1.089067
C9	C13	1.392162
C9	C14	1.390131
C10	C11	1.502909
C10	H29	1.093321
C10	H30	1.092435
C11	C16	1.392066
C11	C15	1.390154
C13	C17	1.385172
C13	H31	1.082145
C14	C18	1.388109
C14	H32	1.082992
C15	C21	1.385740
C15	H33	1.083134
C16	C22	1.385948
C16	H34	1.084118
C17	C20	1.387649
C17	H35	1.082015
C18	C20	1.385228
C18	H36	1.082324
C19	H37	1.079024
C20	H38	1.082208
C21	C24	1.384234
C21	H39	1.081427
C22	C24	1.385300
C22	H40	1.081862
C23	H41	1.078937

Solvation input


CPCM Dielectric	-0.03018368Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.54030693	Eh
Nuclear Repulsion	2124.83151745	Eh
Electronic Energy	-3538.37182438	Eh
One Electron Energy	-6149.00668173	Eh
Two Electron Energy	2610.63485735	Eh
Potential Energy	-2822.29103738	Eh
Kinetic Energy	1408.75073045	Eh
Virial Ratio	2.00339988
Dispersion correction	-0.026402398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85466	10.93813	1.08347
y	2.79125	-1.20548	1.58577
z	1.18027	-1.39579	-0.21552
μ [Debye]			4.91234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54030693	Eh
Final Single Point Energy	-1413.56670933
CPCM Dielectric	-0.03018368	Eh
Nuclear Repulsion	2124.83151745	Eh
Dispersion correction	-0.026402398	Eh

Report data

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