fluopyram_CONF96_octanol

Title:	fluopyram_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422498
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF96_octanol
Cl	-3.158904	-2.684368	1.980023
F	4.486128	-1.065333	-1.360297
F	6.072788	0.344754	-1.055685
F	5.431483	-0.896857	0.569565
F	-5.712397	1.650868	0.584921
F	-4.192446	2.885618	-0.309025
F	-5.379177	1.587136	-1.539714
O	2.577614	-1.762664	0.757111
N	1.110950	-1.035128	-0.805762
N	-1.689555	-0.369201	-0.851732
C	-0.756058	-2.399555	0.109860
C	0.348512	-2.255663	-0.926566
C	-1.830135	-1.356456	0.024926
C	2.647534	0.532058	0.122112
C	2.122735	-0.873954	0.053236
C	3.991692	0.854671	-0.084253
C	-2.963239	-1.404637	0.840451
C	-3.757422	0.586952	-0.173298
C	-3.940598	-0.434028	0.744596
C	1.754112	1.540154	0.465340
C	4.415654	2.169285	0.060667
C	-2.611211	0.573216	-0.953118
C	4.991706	-0.193687	-0.478946
C	2.183490	2.849716	0.618966
C	3.516247	3.163397	0.417116
C	-4.764624	1.676887	-0.353552
H	-1.206067	-3.389688	-0.006372
H	-0.325226	-2.393151	1.115684
H	1.021491	-3.107750	-0.837117
H	-0.067614	-2.286830	-1.932530
H	0.768637	-0.235482	-1.313727
H	-4.815663	-0.483124	1.378206
H	0.711446	1.300053	0.632833
H	5.449283	2.438692	-0.106295
H	-2.421549	1.345617	-1.689870
H	1.475125	3.619372	0.894876
H	3.862647	4.181741	0.529506

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	C17	1.724709
F2	C23	1.338714
F3	C23	1.338389
F4	C23	1.336872
F5	C26	1.334047
F6	C26	1.338059
F7	C26	1.338922
O8	C15	1.221540
N9	C15	1.336998
N9	H31	1.007294
N9	C12	1.444164
N10	C22	1.322074
N10	C13	1.327767
C11	H28	1.094230
C11	C13	1.499637
C11	H27	1.093792
C11	C12	1.521499
C12	H30	1.089080
C12	H29	1.089474
C13	C17	1.396899
C14	C20	1.390060
C14	C16	1.397650
C14	C15	1.502341
C16	C21	1.388868
C16	C23	1.501621
C17	C19	1.380761
C18	C19	1.385093
C18	C26	1.494960
C18	C22	1.386401
C19	H32	1.081485
C20	H33	1.082984
C20	C24	1.386694
C21	H34	1.081132
C21	C25	1.387172
C22	H35	1.084149
C24	H36	1.081794
C24	C25	1.383973
C25	H37	1.081503

Solvation input


CPCM Dielectric	-0.02843937Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1860.57402892	Eh
Nuclear Repulsion	2511.70164336	Eh
Electronic Energy	-4372.27567229	Eh
One Electron Energy	-7556.56624462	Eh
Two Electron Energy	3184.29057233	Eh
Potential Energy	-3715.38907083	Eh
Kinetic Energy	1854.81504191	Eh
Virial Ratio	2.00310488
Dispersion correction	-0.018324667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76903	-9.71956	-1.95052
y	0.28793	1.22382	1.51175
z	-1.06529	0.43813	-0.62715
μ [Debye]			6.47199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57402892	Eh
Final Single Point Energy	-1860.59235359
CPCM Dielectric	-0.02843937	Eh
Nuclear Repulsion	2511.70164336	Eh
Dispersion correction	-0.018324667	Eh

Report data

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