Cyfluthrin_beta_CONF13_water

Title:	Cyfluthrin_beta_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455622
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF13_water
Cl	-2.572270	-0.605011	0.983469
Cl	-4.224303	-1.021612	-1.340638
F	3.918792	-2.853491	-1.399641
O	0.944732	2.412121	0.339845
O	1.571734	2.879618	-1.749989
O	1.416073	-2.613034	-0.625210
N	2.340767	1.924665	3.277614
C	-1.807501	3.580731	-0.540677
C	-1.779290	2.090437	-0.387082
C	-0.744096	2.778185	-1.264708
C	-1.464249	4.421263	0.664352
C	-2.846827	4.221168	-1.427839
C	-2.740744	1.186139	-1.025671
C	0.691725	2.718448	-0.940631
C	-3.123796	0.019863	-0.520602
C	2.283706	2.080427	0.669712
C	2.711055	0.752897	0.083249
C	2.302881	2.001767	2.130879
C	1.816063	-0.312125	0.048165
C	4.002697	0.607393	-0.395954
C	2.224387	-1.533044	-0.464127
C	4.419467	-0.615823	-0.900189
C	3.532626	-1.667431	-0.919856
C	0.437652	-2.932221	0.286619
C	-0.696574	-3.546018	-0.225869
C	0.586570	-2.734780	1.652106
C	-1.688773	-3.974652	0.641887
C	-0.423157	-3.157679	2.506440
C	-1.559362	-3.780371	2.009919
H	-1.404582	1.754156	0.571513
H	-0.902972	2.704889	-2.334599
H	-2.379638	4.674443	1.201552
H	-0.803436	3.920868	1.368382
H	-0.992427	5.356798	0.359868
H	-3.040525	3.653887	-2.337097
H	-3.790210	4.326182	-0.889473
H	-2.522512	5.218552	-1.727811
H	-3.147741	1.464961	-1.990064
H	2.981504	2.868997	0.369996
H	0.801102	-0.195598	0.409904
H	4.689528	1.443205	-0.379726
H	5.425006	-0.750083	-1.276146
H	-0.794260	-3.693619	-1.294005
H	1.476099	-2.268896	2.056846
H	-2.571730	-4.455181	0.241471
H	-0.309248	-3.005088	3.571648
H	-2.338514	-4.109812	2.684066

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	C15	1.719558
Cl2	C15	1.722860
F3	C23	1.336434
O4	C16	1.418339
O4	C14	1.340697
O5	C14	1.206421
O6	C21	1.358565
O6	C24	1.374998
N7	C18	1.149948
C8	C9	1.498454
C8	C11	1.508778
C8	C10	1.516289
C8	C12	1.509110
C9	C10	1.521464
C9	C13	1.466269
C9	H30	1.082772
C10	H31	1.084104
C10	C14	1.473152
C11	H34	1.091124
C11	H33	1.087533
C11	H32	1.091156
C12	H36	1.091255
C12	H37	1.090843
C12	H35	1.089072
C13	C15	1.327412
C13	H38	1.083255
C16	C18	1.463408
C16	H39	1.094803
C16	C17	1.512912
C17	C19	1.391587
C17	C20	1.385332
C19	H40	1.083780
C19	C21	1.385574
C20	H41	1.081934
C20	C22	1.387158
C21	C23	1.391847
C22	H42	1.081886
C22	C23	1.375774
C24	C25	1.387753
C24	C26	1.387701
C25	H43	1.082702
C25	C27	1.386069
C26	H44	1.082647
C26	C28	1.388625
C27	H45	1.082060
C27	C29	1.387805
C28	H46	1.082094
C28	C29	1.387530
C29	H47	1.081704

Solvation input


CPCM Dielectric	-0.03877311Eh
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	-2149.92123793	Eh
Nuclear Repulsion	3122.01310388	Eh
Electronic Energy	-5271.93434181	Eh
One Electron Energy	-9157.38722809	Eh
Two Electron Energy	3885.45288628	Eh
Potential Energy	-4293.37787262	Eh
Kinetic Energy	2143.45663470	Eh
Virial Ratio	2.00301597
Dispersion correction	-0.028559101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25750	2.38034	-0.87716
y	22.51037	-20.94955	1.56081
z	2.48998	-3.11995	-0.62997
μ [Debye]			4.82433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92123793	Eh
Final Single Point Energy	-2149.94979703
CPCM Dielectric	-0.03877311	Eh
Nuclear Repulsion	3122.01310388	Eh
Dispersion correction	-0.028559101	Eh

Report data

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