fluopicolide_CONF16_water

Title:	fluopicolide_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396869
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF16_water
Cl	0.262457	0.435430	2.451975
Cl	-0.407715	-2.264598	0.139656
Cl	-4.981399	0.194696	-1.303549
F	5.617099	2.212239	-0.063606
F	5.404029	0.886101	1.615218
F	5.347257	0.105359	-0.388287
O	-2.811457	0.433984	1.126062
N	-1.354781	0.791949	-0.582456
N	1.592606	2.180572	-0.830225
C	-0.687175	1.969007	-0.070697
C	0.785068	1.719475	0.117959
C	1.299638	1.029474	1.213615
C	3.482303	1.327639	0.333908
C	-2.739933	-1.148184	-0.635051
C	2.662317	0.829929	1.331482
C	-2.300596	0.105797	0.067507
C	2.898371	1.992299	-0.733663
C	4.964757	1.133368	0.379174
C	-1.955950	-2.296450	-0.631570
C	-3.986579	-1.218587	-1.247434
C	-2.387228	-3.475373	-1.216876
C	-4.442395	-2.383685	-1.839524
C	-3.634868	-3.510009	-1.816965
H	-1.162962	2.270176	0.859900
H	-0.804899	2.789240	-0.777747
H	-1.012169	0.418879	-1.457036
H	3.061107	0.302223	2.187377
H	3.497324	2.391963	-1.542847
H	-1.760335	-4.355803	-1.201230
H	-5.413911	-2.414325	-2.312159
H	-3.982699	-4.425863	-2.274444

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	C12	1.721095
Cl2	C19	1.729981
Cl3	C20	1.729215
F4	C18	1.336251
F5	C18	1.334880
F6	C18	1.338695
O7	C16	1.220338
N8	C16	1.337095
N8	H26	1.010670
N8	C10	1.446741
N9	C17	1.322797
N9	C11	1.328074
C10	H25	1.089294
C10	C11	1.505110
C10	H24	1.087698
C11	C12	1.393322
C12	C15	1.382246
C13	C18	1.495814
C13	C17	1.386527
C13	C15	1.383924
C14	C20	1.390718
C14	C16	1.503021
C14	C19	1.390380
C15	H27	1.081695
C17	H28	1.083169
C19	C21	1.385079
C20	C22	1.384121
C21	C23	1.384887
C21	H29	1.080924
C22	C23	1.386079
C22	H30	1.080817
C23	H31	1.081232

Solvation input


CPCM Dielectric	-0.03502966Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.35434152	Eh
Nuclear Repulsion	2366.44670386	Eh
Electronic Energy	-4769.80104539	Eh
One Electron Energy	-8016.55869131	Eh
Two Electron Energy	3246.75764592	Eh
Potential Energy	-4800.89837773	Eh
Kinetic Energy	2397.54403621	Eh
Virial Ratio	2.00242344
Dispersion correction	-0.017236565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.44899	16.02563	0.57664
y	-3.59079	2.52269	-1.06810
z	-8.91760	7.09176	-1.82584
μ [Debye]			5.57288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35434152	Eh
Final Single Point Energy	-2403.37157809
CPCM Dielectric	-0.03502966	Eh
Nuclear Repulsion	2366.44670386	Eh
Dispersion correction	-0.017236565	Eh

Report data

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