fenbuconazole_CONF5_octanol

Title:	fenbuconazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209228
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_CONF5_octanol
Cl	5.183761	-0.915740	-0.708438
N	-3.818342	0.639045	0.168729
N	-4.290100	0.789746	1.410304
N	-5.742764	-0.362098	0.156364
N	-1.894737	-2.072531	-0.951471
C	-1.323127	0.266168	0.061571
C	-1.108641	0.088027	1.584177
C	-2.547240	1.178888	-0.236447
C	-0.120898	0.910849	-0.627078
C	-0.186599	-1.059269	2.004163
C	1.177251	-1.054506	1.371284
C	-1.617924	-1.043994	-0.518047
C	0.581618	0.290251	-1.652313
C	0.271663	2.185839	-0.223812
C	2.064247	-0.003806	1.595396
C	1.574611	-2.080450	0.522332
C	1.665178	0.920227	-2.248202
C	1.345393	2.820008	-0.827359
C	-4.697768	-0.049079	-0.567607
C	2.050927	2.186761	-1.840424
C	3.295698	0.043956	0.966776
C	2.808839	-2.055701	-0.112639
C	-5.442092	0.173633	1.356096
C	3.654208	-0.983779	0.107337
H	-2.074268	-0.078914	2.062314
H	-0.738780	1.036817	1.976382
H	-2.409921	2.132408	0.269417
H	-2.593106	1.375044	-1.306463
H	-0.677950	-2.013370	1.801169
H	-0.090665	-1.001585	3.091604
H	0.305550	-0.699256	-1.992662
H	-0.247976	2.698423	0.576772
H	1.787832	0.805482	2.260849
H	0.906614	-2.912333	0.333465
H	2.208803	0.411825	-3.033768
H	1.633349	3.810067	-0.498096
H	-4.536849	-0.283140	-1.608523
H	2.895042	2.677313	-2.307398
H	3.964767	0.875967	1.140342
H	3.095604	-2.858624	-0.778459
H	-6.094895	0.112056	2.212889

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	1.734834
N2	C8	1.439201
N2	C19	1.337571
N2	N3	1.336703
N3	C23	1.307524
N4	C23	1.347875
N4	C19	1.309248
N5	C12	1.149944
C6	C8	1.555739
C6	C7	1.547924
C6	C9	1.528138
C6	C12	1.462664
C7	C10	1.530633
C7	H26	1.091249
C7	H25	1.090376
C8	H28	1.088814
C8	H27	1.088097
C9	C14	1.393674
C9	C13	1.389164
C10	C11	1.503544
C10	H30	1.093187
C10	H29	1.092218
C11	C15	1.393183
C11	C16	1.389667
C13	C17	1.387824
C13	H31	1.082208
C14	C18	1.385401
C14	H32	1.083375
C15	C21	1.383443
C15	H33	1.083596
C16	C22	1.388207
C16	H34	1.083476
C17	C20	1.385350
C17	H35	1.082181
C18	C20	1.387473
C18	H36	1.082381
C19	H37	1.078974
C20	H38	1.082237
C21	C24	1.386868
C21	H39	1.081675
C22	C24	1.382771
C22	H40	1.081774
C23	H41	1.078906

Solvation input


CPCM Dielectric	-0.02998509Eh
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	-1413.53983145	Eh
Nuclear Repulsion	2138.96881371	Eh
Electronic Energy	-3552.50864516	Eh
One Electron Energy	-6177.49034585	Eh
Two Electron Energy	2624.98170069	Eh
Potential Energy	-2822.29098684	Eh
Kinetic Energy	1408.75115540	Eh
Virial Ratio	2.00339923
Dispersion correction	-0.026738288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62977	10.50818	0.87841
y	7.26454	-5.15733	2.10721
z	4.95236	-4.60454	0.34781
μ [Debye]			5.86980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53983145	Eh
Final Single Point Energy	-1413.56656973
CPCM Dielectric	-0.02998509	Eh
Nuclear Repulsion	2138.96881371	Eh
Dispersion correction	-0.026738288	Eh

Report data

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