diflufenican_CONF51_octanol

Title:	diflufenican_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358176
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_CONF51_octanol
H	-2.835323	0.280490	-1.042636
C	-2.841247	-0.482854	-0.277164
C	-3.936013	-1.314139	-0.098999
C	-5.148534	-1.158213	-0.965598
C	-3.919401	-2.315412	0.868186
C	-2.799077	-2.471338	1.664879
C	-1.705837	-1.628877	1.517786
H	-0.833524	-1.741660	2.149137
C	-1.737125	-0.644865	0.547139
O	-0.602278	0.109709	0.380184
F	-6.279492	-1.224267	-0.251826
F	-5.227754	-2.122266	-1.894464
F	-5.165699	0.009332	-1.614861
H	-2.777044	-3.248002	2.417472
H	1.329386	4.107992	-0.223200
C	0.459440	3.527568	0.055039
C	0.541142	2.142040	0.082513
C	-0.637666	1.459507	0.416557
N	-1.757170	2.052086	0.747733
C	-1.802684	3.379648	0.743691
H	-2.747146	3.826843	1.030817
C	-0.723606	4.166413	0.391662
H	-0.803160	5.243860	0.383506
H	-4.767128	-2.973857	1.005849
C	1.846127	1.516400	-0.290634
O	2.569585	2.043064	-1.118077
N	2.196524	0.389206	0.366570
F	6.815446	-2.404329	-0.726665
C	5.692321	-1.727743	-0.460441
C	4.474099	-2.327018	-0.710732
H	4.422334	-3.329093	-1.114289
C	3.321593	-1.605044	-0.446767
H	2.353997	-2.046416	-0.648035
C	3.377428	-0.318998	0.074354
C	4.628631	0.229411	0.325724
F	4.707751	1.448938	0.859067
C	5.798835	-0.451456	0.057783
H	6.762286	-0.000321	0.258926
H	1.547106	-0.043162	1.006113

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	1.081053
C2	C9	1.387375
C2	C3	1.386106
C3	C4	1.498504
C3	C5	1.392218
C4	F13	1.336038
C4	F11	1.338992
C4	F12	1.341069
C5	H24	1.082193
C5	C6	1.383531
C6	C7	1.388002
C6	H14	1.081706
C7	H8	1.082707
C7	C9	1.382539
C9	O10	1.373002
O10	C18	1.350752
H15	C16	1.082181
C16	C17	1.388207
C16	C22	1.386014
C17	C18	1.402507
C17	C25	1.494540
C18	N19	1.309243
N19	C20	1.328348
C20	C22	1.381062
C20	H21	1.083713
C22	H23	1.080411
C25	O26	1.218782
C25	N27	1.351022
N27	C34	1.407650
N27	H39	1.008812
F28	C29	1.337929
C29	C37	1.381597
C29	C30	1.380522
C30	H31	1.081523
C30	C32	1.385350
C32	C34	1.388740
C32	H33	1.082386
C34	C35	1.389046
C35	F36	1.333402
C35	C37	1.380127
C37	H38	1.082691

Solvation input


CPCM Dielectric	-0.03300491Eh
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	-1490.02420303	Eh
Nuclear Repulsion	2502.48548375	Eh
Electronic Energy	-3992.50968678	Eh
One Electron Energy	-7019.29261643	Eh
Two Electron Energy	3026.78292965	Eh
Potential Energy	-2974.46873496	Eh
Kinetic Energy	1484.44453193	Eh
Virial Ratio	2.00375876
Dispersion correction	-0.017872679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35007	-6.73418	-0.38411
y	4.28527	-5.07060	-0.78533
z	8.51802	-6.70324	1.81478
μ [Debye]			5.12013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02420303	Eh
Final Single Point Energy	-1490.04207571
CPCM Dielectric	-0.03300491	Eh
Nuclear Repulsion	2502.48548375	Eh
Dispersion correction	-0.017872679	Eh

Report data

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