fenbuconazole_CONF16_octanol

Title:	fenbuconazole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465508
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF16_octanol
Cl	-1.857099	-4.568047	-1.888453
N	2.095175	2.766327	0.631515
N	1.656470	4.033281	0.721480
N	2.704968	3.707126	-1.154688
N	-1.470316	2.948902	1.651555
C	0.389334	1.128559	1.393215
C	0.163356	0.112178	2.539798
C	1.762879	1.794909	1.653215
C	0.386768	0.525346	-0.006700
C	-1.199084	-0.583771	2.574973
C	-1.415051	-1.593639	1.482692
C	-0.650536	2.154524	1.516438
C	1.123751	-0.631870	-0.251494
C	-0.273443	1.135225	-1.067111
C	-0.795656	-2.839061	1.542986
C	-2.202585	-1.302956	0.373749
C	1.161520	-1.187987	-1.519591
C	-0.229103	0.581761	-2.340759
C	2.723498	2.553144	-0.503700
C	0.480179	-0.585604	-2.570014
C	-0.930913	-3.762030	0.517526
C	-2.346374	-2.209213	-0.666112
C	2.040746	4.596964	-0.376645
C	-1.700534	-3.432624	-0.587182
H	0.295987	0.652502	3.479811
H	0.962485	-0.630226	2.502051
H	1.782040	2.306131	2.613655
H	2.535964	1.027633	1.653424
H	-2.000849	0.158214	2.563929
H	-1.266666	-1.083529	3.543919
H	1.666459	-1.120145	0.547785
H	-0.846009	2.042205	-0.916615
H	-0.187161	-3.098224	2.401890
H	-2.705880	-0.345971	0.307172
H	1.721433	-2.099164	-1.685896
H	-0.759142	1.066313	-3.150503
H	3.170227	1.628632	-0.832784
H	0.504984	-1.025305	-3.558642
H	-0.440865	-4.724545	0.581489
H	-2.953344	-1.958090	-1.525789
H	1.870194	5.625156	-0.648040
H	3.115540	3.880739	-2.065710

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.734072
N2	N3	1.343774
N2	C8	1.448428
N2	C19	1.314895
N3	C23	1.292782
N4	C23	1.355859
N4	C19	1.325067
N4	H42	1.014235
N5	C12	1.149492
C6	C9	1.524347
C6	C8	1.548628
C6	C12	1.465987
C6	C7	1.548790
C7	H25	1.092321
C7	C10	1.530302
C7	H26	1.091419
C8	H27	1.088191
C8	H28	1.089207
C9	C13	1.393634
C9	C14	1.390073
C10	H30	1.092329
C10	H29	1.092470
C10	C11	1.503181
C11	C15	1.392251
C11	C16	1.390849
C13	C17	1.385194
C13	H31	1.082493
C14	C18	1.389413
C14	H32	1.083094
C15	C21	1.386266
C15	H33	1.084042
C16	C22	1.386827
C16	H34	1.083309
C17	H35	1.082314
C17	C20	1.389417
C18	H36	1.082320
C18	C20	1.385056
C19	H37	1.078233
C20	H38	1.082284
C21	H39	1.081977
C21	C24	1.386075
C22	H40	1.081906
C22	C24	1.385667
C23	H41	1.076997

Solvation input


CPCM Dielectric	-0.11960518Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1413.99133909	Eh
Nuclear Repulsion	2182.72907432	Eh
Electronic Energy	-3596.72041341	Eh
One Electron Energy	-6243.80081983	Eh
Two Electron Energy	2647.08040642	Eh
Potential Energy	-2823.03131211	Eh
Kinetic Energy	1409.03997302	Eh
Virial Ratio	2.00351400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.93739	-2.46802	6.46936
y	8.99893	-4.45372	4.54521
z	7.56724	-8.44067	-0.87343
μ [Debye]			20.21880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99133909	Eh
Dispersion correction	-0.02798654	Eh
Final Single Point Energy	-1414.01932564	Eh
CPCM Dielectric	-0.11960518	Eh
Nuclear Repulsion	2182.72907432	Eh

Report data

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