fluopicolide_CONF42_octanol

Title:	fluopicolide_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396883
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_CONF42_octanol
Cl	0.432501	2.712258	-1.064136
Cl	0.085948	-1.378441	-1.541346
Cl	-4.877445	-0.823638	0.440110
F	5.327139	1.416516	0.380996
F	5.168116	0.238876	2.175523
F	4.789074	-0.659664	0.258882
O	-1.556837	-1.178632	1.520276
N	-1.707743	0.804235	0.437970
N	1.112376	0.704953	2.266359
C	-0.984486	1.575852	1.424895
C	0.501786	1.364811	1.294552
C	1.214246	1.804920	0.178500
C	3.170888	0.821080	1.085484
C	-2.454918	-1.168218	-0.676622
C	2.560517	1.529747	0.062109
C	-1.866518	-0.520902	0.545078
C	2.405433	0.436749	2.175220
C	4.616793	0.455542	0.979921
C	-1.620110	-1.630013	-1.686717
C	-3.819183	-1.385960	-0.806177
C	-2.120586	-2.283267	-2.799607
C	-4.348518	-2.032682	-1.910372
C	-3.488711	-2.479513	-2.901049
H	-1.294596	1.287164	2.427561
H	-1.245687	2.625043	1.291501
H	-1.962891	1.252741	-0.428571
H	3.113744	1.864233	-0.805906
H	2.837069	-0.107991	3.005930
H	-1.455236	-2.636725	-3.575226
H	-5.414999	-2.187791	-1.996770
H	-3.890857	-2.988752	-3.766282

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	1.725842
Cl2	C19	1.730623
Cl3	C20	1.728975
F4	C18	1.336703
F5	C18	1.334303
F6	C18	1.339127
O7	C16	1.216356
N8	H26	1.008539
N8	C16	1.338906
N8	C10	1.446553
N9	C17	1.323721
N9	C11	1.323874
C10	H25	1.089413
C10	C11	1.506828
C10	H24	1.088507
C11	C12	1.395302
C12	C15	1.379026
C13	C15	1.386383
C13	C17	1.386058
C13	C18	1.495126
C14	C20	1.387593
C14	C16	1.502592
C14	C19	1.389407
C15	H27	1.082308
C17	H28	1.083111
C19	C21	1.384103
C20	C22	1.384807
C21	C23	1.385846
C21	H29	1.081299
C22	H30	1.081159
C22	C23	1.385773
C23	H31	1.081515

Solvation input


CPCM Dielectric	-0.03192035Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.36300290	Eh
Nuclear Repulsion	2397.67966826	Eh
Electronic Energy	-4801.04267115	Eh
One Electron Energy	-8079.23139804	Eh
Two Electron Energy	3278.18872689	Eh
Potential Energy	-4800.91757321	Eh
Kinetic Energy	2397.55457031	Eh
Virial Ratio	2.00242265
Dispersion correction	-0.018033520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.10938	16.22500	-0.88438
y	-2.44622	3.76226	1.31605
z	-3.27203	0.90300	-2.36903
μ [Debye]			7.24586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.3630029	Eh
Final Single Point Energy	-2403.38103642
CPCM Dielectric	-0.03192035	Eh
Nuclear Repulsion	2397.67966826	Eh
Dispersion correction	-0.018033520	Eh

Report data

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