Cyfluthrin_CONF251_gas

Title:	Cyfluthrin_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454939
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_CONF251_gas
Cl	-1.825575	4.586299	-1.941024
Cl	-4.647671	5.172139	-1.786123
F	3.039670	-2.653634	3.188494
O	0.418472	0.849613	-1.285010
O	0.613963	2.238132	0.456960
O	0.887767	-3.263926	1.651338
N	2.483867	-0.582128	-3.438038
C	-2.407173	1.229404	0.754544
C	-2.306456	2.686530	0.438679
C	-1.553588	1.703127	-0.413447
C	-3.663707	0.483900	0.373436
C	-1.753557	0.708351	2.011000
C	-3.440028	3.442547	-0.137384
C	-0.081839	1.664063	-0.332630
C	-3.320153	4.286034	-1.153938
C	1.810717	0.595655	-1.204362
C	2.154204	-0.281016	-0.023472
C	2.168239	-0.062983	-2.463273
C	1.389469	-1.410119	0.241282
C	3.214312	0.043168	0.806485
C	1.676157	-2.204087	1.336614
C	3.525353	-0.759533	1.892940
C	2.756376	-1.876074	2.148177
C	1.165665	-4.489095	1.110490
C	2.232914	-4.728001	0.257322
C	0.293932	-5.514080	1.456027
C	2.420245	-6.007889	-0.248342
C	0.495595	-6.782747	0.942514
C	1.559268	-7.038622	0.087263
H	-1.677199	3.262336	1.113312
H	-1.957855	1.479884	-1.394406
H	-3.449015	-0.574783	0.222158
H	-4.409933	0.557806	1.167030
H	-4.114753	0.863855	-0.543589
H	-1.446095	-0.331859	1.888092
H	-0.877826	1.282377	2.305723
H	-2.464185	0.745289	2.838285
H	-4.420712	3.330701	0.310080
H	2.375216	1.532329	-1.141015
H	0.552629	-1.680474	-0.391571
H	3.798759	0.934483	0.619590
H	4.349364	-0.515352	2.549432
H	2.915284	-3.937719	-0.025678
H	-0.532431	-5.309651	2.123951
H	3.252512	-6.191040	-0.914883
H	-0.186133	-7.577889	1.213721
H	1.712535	-8.031128	-0.313179

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	1.715642
Cl2	C15	1.716725
F3	C23	1.329329
O4	C14	1.349321
O4	C16	1.417514
O5	C14	1.198811
O6	C21	1.357891
O6	C24	1.367766
N7	C18	1.148608
C8	C9	1.494366
C8	C10	1.522243
C8	C11	1.509933
C8	C12	1.509103
C9	H30	1.087496
C9	C13	1.479323
C9	C10	1.503333
C10	C14	1.474484
C10	H31	1.084228
C11	H32	1.090774
C11	H34	1.090295
C11	H33	1.091836
C12	H35	1.091639
C12	H37	1.091218
C12	H36	1.087783
C13	H38	1.083732
C13	C15	1.326357
C16	C18	1.465088
C16	C17	1.510310
C16	H39	1.095459
C17	C19	1.389168
C17	C20	1.384830
C19	H40	1.083465
C19	C21	1.382869
C20	C22	1.386167
C20	H41	1.082105
C21	C23	1.390360
C22	H42	1.081481
C22	C23	1.379542
C24	C25	1.387080
C24	C26	1.389211
C25	C27	1.388849
C25	H43	1.081787
C26	C28	1.383430
C26	H44	1.082030
C27	H45	1.081892
C27	C29	1.384313
C28	C29	1.388642
C28	H46	1.081923
C29	H47	1.081163

Total SCF energy

	Value	Units
Total Energy	-2149.91094039	Eh
Nuclear Repulsion	2943.32756756	Eh
Electronic Energy	-5093.23850795	Eh
One Electron Energy	-8799.83962047	Eh
Two Electron Energy	3706.60111252	Eh
Potential Energy	-4293.45462905	Eh
Kinetic Energy	2143.54368866	Eh
Virial Ratio	2.00297043
Dispersion correction	-0.025603745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13218	-0.75276	-0.62058
y	-28.70798	28.65235	-0.05562
z	12.95543	-11.89449	1.06094
μ [Debye]			3.12735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91094039	Eh
Final Single Point Energy	-2149.93654413
Nuclear Repulsion	2943.32756756	Eh
Dispersion correction	-0.025603745	Eh

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