Cyfluthrin_CONF264_gas

Title:	Cyfluthrin_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454942
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_CONF264_gas
Cl	-1.583437	4.945764	-1.846292
Cl	-4.325154	5.809820	-1.561953
F	2.937463	-2.891263	2.835283
O	0.195362	0.875554	-1.355737
O	0.676158	2.236980	0.351589
O	0.694323	-3.420916	1.372874
N	1.920370	-0.754982	-3.667746
C	-2.414855	1.626586	0.878073
C	-2.157929	3.051201	0.512240
C	-1.595446	1.961514	-0.360055
C	-3.779359	1.038858	0.609198
C	-1.746054	1.054452	2.103461
C	-3.232396	3.929195	-0.001560
C	-0.136315	1.746172	-0.381278
C	-3.069087	4.780857	-1.004865
C	1.560882	0.494805	-1.401999
C	1.938922	-0.412470	-0.257154
C	1.738686	-0.197674	-2.680520
C	1.166099	-1.536134	0.013494
C	3.049445	-0.133282	0.519847
C	1.495152	-2.370340	1.064835
C	3.401617	-0.975658	1.563945
C	2.621856	-2.079811	1.830039
C	1.178643	-4.693850	1.227648
C	0.527671	-5.685430	1.947735
C	2.232220	-5.008709	0.382474
C	0.940315	-7.000700	1.821423
C	2.637734	-6.331334	0.272429
C	1.998940	-7.331665	0.986769
H	-1.413322	3.558700	1.120990
H	-2.093124	1.770926	-1.304267
H	-4.236432	1.435502	-0.297769
H	-3.713795	-0.044232	0.498897
H	-4.456353	1.244123	1.440776
H	-0.785037	1.516246	2.318965
H	-2.385466	1.202580	2.975140
H	-1.585258	-0.019336	1.992297
H	-4.201629	3.905171	0.482521
H	2.210541	1.376790	-1.401578
H	0.295244	-1.774504	-0.585231
H	3.642017	0.750600	0.324796
H	4.263576	-0.768079	2.183200
H	-0.292070	-5.419700	2.602029
H	2.732415	-4.243563	-0.197240
H	0.432928	-7.771537	2.386241
H	3.460335	-6.575773	-0.386350
H	2.320983	-8.359682	0.893810

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	1.715328
Cl2	C15	1.716629
F3	C23	1.329879
O4	C14	1.348168
O4	C16	1.418363
O5	C14	1.199208
O6	C24	1.369678
O6	C21	1.356438
N7	C18	1.148136
C8	C10	1.522028
C8	C9	1.493108
C8	C11	1.509831
C8	C12	1.508711
C9	C10	1.504893
C9	H30	1.087461
C9	C13	1.479643
C10	H31	1.084225
C10	C14	1.475088
C11	H34	1.091777
C11	H33	1.090664
C11	H32	1.090335
C12	H35	1.087773
C12	H37	1.091436
C12	H36	1.091153
C13	H38	1.083662
C13	C15	1.326129
C16	C18	1.464840
C16	H39	1.095424
C16	C17	1.508884
C17	C19	1.390369
C17	C20	1.383813
C19	C21	1.381844
C19	H40	1.083365
C20	C22	1.386998
C20	H41	1.081866
C21	C23	1.392626
C22	C23	1.377675
C22	H42	1.081452
C24	C25	1.387631
C24	C26	1.386896
C25	C27	1.384256
C25	H43	1.081984
C26	C28	1.387764
C26	H44	1.082456
C27	C29	1.388118
C27	H45	1.081966
C28	C29	1.385280
C28	H46	1.081856
C29	H47	1.081283

Total SCF energy

	Value	Units
Total Energy	-2149.91169000	Eh
Nuclear Repulsion	2921.01417194	Eh
Electronic Energy	-5070.92586194	Eh
One Electron Energy	-8755.31933686	Eh
Two Electron Energy	3684.39347492	Eh
Potential Energy	-4293.46285367	Eh
Kinetic Energy	2143.55116366	Eh
Virial Ratio	2.00296728
Dispersion correction	-0.025178942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01793	-0.48369	-0.46576
y	-28.95920	28.93762	-0.02158
z	15.47952	-14.22609	1.25343
μ [Debye]			3.39924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91169	Eh
Final Single Point Energy	-2149.93686895
Nuclear Repulsion	2921.01417194	Eh
Dispersion correction	-0.025178942	Eh

Report data

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