diflufenican_CONF55_octanol

Title:	diflufenican_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358173
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF55_octanol
H	-1.837181	-1.051388	-1.050712
C	-2.467099	-0.693331	-0.246729
C	-3.630632	-1.354929	0.119907
C	-4.015961	-2.636367	-0.551676
C	-4.419453	-0.869788	1.155388
C	-4.025764	0.273949	1.831637
C	-2.855859	0.936658	1.493047
H	-2.547677	1.811194	2.048724
C	-2.091603	0.445394	0.446294
O	-0.870186	0.969784	0.102378
F	-3.742414	-3.695780	0.224967
F	-3.368685	-2.828313	-1.703740
F	-5.325611	-2.688807	-0.821088
H	-4.631838	0.650567	2.644367
H	1.869014	4.424305	-0.696807
C	0.867165	4.047328	-0.541945
C	0.680320	2.689204	-0.314064
C	-0.650709	2.282316	-0.119931
N	-1.681344	3.087086	-0.172580
C	-1.471579	4.380443	-0.389093
H	-2.353181	5.009420	-0.420827
C	-0.211126	4.915336	-0.568409
H	-0.076219	5.974600	-0.733218
H	-5.329825	-1.375821	1.448771
C	1.901028	1.822223	-0.349673
O	2.953216	2.267824	-0.776404
N	1.794085	0.556394	0.109452
F	5.921399	-3.081782	-0.061489
C	4.920595	-2.194337	-0.026375
C	3.766730	-2.459546	-0.735269
H	3.670109	-3.367348	-1.315088
C	2.743724	-1.526195	-0.697044
H	1.834218	-1.705172	-1.255940
C	2.857597	-0.359888	0.048071
C	4.032059	-0.151658	0.758977
F	4.141994	0.939198	1.517864
C	5.081742	-1.046970	0.726485
H	5.989321	-0.859888	1.286214
H	0.887859	0.198448	0.370434

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082308
C2	C3	1.387783
C2	C9	1.384909
C3	C5	1.389180
C3	C4	1.497193
C4	F12	1.335313
C4	F13	1.338102
C4	F11	1.341774
C5	C6	1.385799
C5	H24	1.082091
C6	C7	1.386544
C6	H14	1.081525
C7	H8	1.081002
C7	C9	1.386045
C9	O10	1.372998
O10	C18	1.349197
H15	C16	1.081571
C16	C22	1.384503
C16	C17	1.389727
C17	C25	1.497682
C17	C18	1.405306
C18	N19	1.308677
N19	C20	1.328025
C20	C22	1.380944
C20	H21	1.083440
C22	H23	1.080464
C25	N27	1.350761
C25	O26	1.219737
N27	H39	1.008703
N27	C34	1.405133
F28	C29	1.338058
C29	C37	1.381744
C29	C30	1.379953
C30	H31	1.081494
C30	C32	1.385333
C32	H33	1.082404
C32	C34	1.388681
C34	C35	1.388563
C35	F36	1.333402
C35	C37	1.380027
C37	H38	1.082588

Solvation input


CPCM Dielectric	-0.03091671Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.02472524	Eh
Nuclear Repulsion	2512.67194308	Eh
Electronic Energy	-4002.69666832	Eh
One Electron Energy	-7039.43013161	Eh
Two Electron Energy	3036.73346329	Eh
Potential Energy	-2974.48981317	Eh
Kinetic Energy	1484.46508793	Eh
Virial Ratio	2.00374521
Dispersion correction	-0.017651494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13041	-1.46805	-1.59847
y	19.71269	-18.98339	0.72930
z	2.96568	-2.07435	0.89132
μ [Debye]			5.00769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02472524	Eh
Final Single Point Energy	-1490.04237673
CPCM Dielectric	-0.03091671	Eh
Nuclear Repulsion	2512.67194308	Eh
Dispersion correction	-0.017651494	Eh

Report data

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