diflufenican_CONF46_octanol

Title:	diflufenican_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358181
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_CONF46_octanol
H	-1.765761	-1.197069	-0.711479
C	-2.453521	-0.708144	-0.031645
C	-3.666982	-1.292609	0.318516
C	-4.012879	-2.617341	-0.286958
C	-4.535645	-0.645909	1.183405
C	-4.172842	0.585312	1.714892
C	-2.961295	1.170903	1.392788
H	-2.680252	2.119020	1.831129
C	-2.111709	0.514654	0.512031
O	-0.860543	0.994947	0.216381
F	-5.067294	-3.192058	0.295366
F	-2.996569	-3.485663	-0.194694
F	-4.298974	-2.501718	-1.592554
H	-4.843110	1.090121	2.397381
H	1.809100	4.354613	-1.053792
C	0.811132	3.946480	-0.957852
C	0.639318	2.662223	-0.464712
C	-0.682227	2.215169	-0.332990
N	-1.729888	2.910195	-0.696830
C	-1.540300	4.125115	-1.202332
H	-2.431957	4.662337	-1.503246
C	-0.290696	4.695983	-1.342818
H	-0.180042	5.693272	-1.743622
H	-5.485412	-1.083000	1.458737
C	1.848904	1.883165	-0.062811
O	2.762996	2.414335	0.541302
N	1.880641	0.591152	-0.457729
F	5.797058	-2.986576	1.019908
C	4.846902	-2.112808	0.669885
C	3.550061	-2.327810	1.092188
H	3.301356	-3.185814	1.701847
C	2.580574	-1.408852	0.726433
H	1.558593	-1.548128	1.055117
C	2.888832	-0.307069	-0.061645
C	4.205609	-0.146999	-0.472751
F	4.520643	0.879295	-1.263087
C	5.202807	-1.029372	-0.109383
H	6.222679	-0.880606	-0.440667
H	1.073062	0.194064	-0.913718

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	1.083622
C2	C9	1.381178
C2	C3	1.391654
C3	C5	1.385940
C3	C4	1.497050
C4	F12	1.339919
C4	F13	1.341566
C4	F11	1.334613
C5	H24	1.081163
C5	C6	1.389248
C6	C7	1.383660
C6	H14	1.081611
C7	C9	1.388594
C7	H8	1.081690
C9	O10	1.372409
O10	C18	1.350017
H15	C16	1.082459
C16	C22	1.387076
C16	C17	1.386370
C17	C25	1.493839
C17	C18	1.401317
C18	N19	1.308829
N19	C20	1.329476
C20	C22	1.380991
C20	H21	1.083609
C22	H23	1.080497
C25	N27	1.351394
C25	O26	1.217645
N27	H39	1.008855
N27	C34	1.407172
F28	C29	1.337454
C29	C37	1.381217
C29	C30	1.380711
C30	C32	1.384979
C30	H31	1.081531
C32	H33	1.082532
C32	C34	1.389250
C34	C35	1.388716
C35	F36	1.333100
C35	C37	1.380225
C37	H38	1.082598

Solvation input


CPCM Dielectric	-0.03355831Eh
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	-1490.02388646	Eh
Nuclear Repulsion	2514.70109343	Eh
Electronic Energy	-4004.72497989	Eh
One Electron Energy	-7043.59503008	Eh
Two Electron Energy	3038.87005020	Eh
Potential Energy	-2974.47692981	Eh
Kinetic Energy	1484.45304335	Eh
Virial Ratio	2.00375279
Dispersion correction	-0.018023095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17014	-0.23534	-1.40548
y	19.96915	-19.37610	0.59305
z	3.67037	-3.96663	-0.29626
μ [Debye]			3.94989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02388646	Eh
Final Single Point Energy	-1490.04190955
CPCM Dielectric	-0.03355831	Eh
Nuclear Repulsion	2514.70109343	Eh
Dispersion correction	-0.018023095	Eh

Report data

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