Cyfluthrin_CONF42_gas

Title:	Cyfluthrin_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454991
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_CONF42_gas
Cl	-3.268014	5.065304	0.443883
Cl	-5.530432	3.977118	-0.974106
F	4.331657	-2.266987	2.546402
O	0.722923	0.652187	-1.554910
O	0.843396	2.177685	0.076243
O	2.757498	-3.516296	0.811459
N	2.712471	-0.296669	-4.020935
C	-1.849318	0.803010	0.925941
C	-2.123276	2.133010	0.287717
C	-1.247709	1.125908	-0.429261
C	-2.916041	-0.265158	0.935792
C	-0.987120	0.777651	2.165279
C	-3.430535	2.477147	-0.286034
C	0.193958	1.407525	-0.575290
C	-3.990981	3.680914	-0.268400
C	2.141437	0.685065	-1.668009
C	2.786911	-0.114465	-0.564118
C	2.444532	0.131413	-2.989469
C	2.470356	-1.461816	-0.427542
C	3.637158	0.497152	0.341684
C	2.990499	-2.196285	0.624906
C	4.179291	-0.236131	1.386563
C	3.842668	-1.564210	1.528361
C	1.531425	-4.039600	0.502600
C	0.348802	-3.424852	0.894159
C	1.509372	-5.248918	-0.174003
C	-0.860067	-4.033910	0.596811
C	0.292655	-5.850055	-0.457331
C	-0.895945	-5.245095	-0.078478
H	-1.575816	2.960695	0.724044
H	-1.687850	0.595526	-1.266107
H	-3.481490	-0.323367	0.006544
H	-2.461083	-1.244462	1.094584
H	-3.624680	-0.092092	1.747229
H	-0.426213	-0.157191	2.230073
H	-0.274518	1.597019	2.207326
H	-1.621301	0.841920	3.050675
H	-3.995349	1.693953	-0.776281
H	2.509502	1.715869	-1.643367
H	1.813179	-1.945094	-1.141415
H	3.869067	1.549328	0.249688
H	4.841891	0.224295	2.106821
H	0.368649	-2.485717	1.433152
H	2.441215	-5.712592	-0.468603
H	-1.782709	-3.560258	0.906045
H	0.276987	-6.794490	-0.984450
H	-1.843429	-5.714643	-0.304402

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	1.716556
Cl2	C15	1.719205
F3	C23	1.330193
O4	C16	1.423395
O4	C14	1.345360
O5	C14	1.199755
O6	C21	1.353337
O6	C24	1.368392
N7	C18	1.148463
C8	C9	1.500428
C8	C10	1.517488
C8	C12	1.509963
C8	C11	1.509628
C9	H30	1.084046
C9	C13	1.468518
C9	C10	1.514902
C10	C14	1.476156
C10	H31	1.084131
C11	H33	1.091439
C11	H34	1.091124
C11	H32	1.089322
C12	H35	1.092128
C12	H37	1.090982
C12	H36	1.086708
C13	C15	1.327955
C13	H38	1.082936
C16	C17	1.508131
C16	C18	1.464464
C16	H39	1.094822
C17	C19	1.390761
C17	C20	1.384728
C19	C21	1.384789
C19	H40	1.083999
C20	H41	1.081351
C20	C22	1.386861
C21	C23	1.393536
C22	H42	1.081574
C22	C23	1.377394
C24	C26	1.385903
C24	C25	1.389183
C25	H43	1.082997
C25	C27	1.385905
C26	C28	1.386377
C26	H44	1.081718
C27	H45	1.082238
C27	C29	1.387181
C28	H46	1.081692
C28	C29	1.386462
C29	H47	1.081315

Total SCF energy

	Value	Units
Total Energy	-2149.91228780	Eh
Nuclear Repulsion	2956.92533122	Eh
Electronic Energy	-5106.83761902	Eh
One Electron Energy	-8826.53908185	Eh
Two Electron Energy	3719.70146284	Eh
Potential Energy	-4293.43877061	Eh
Kinetic Energy	2143.52648281	Eh
Virial Ratio	2.00297911
Dispersion correction	-0.025813745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88530	-2.70025	-0.81495
y	-26.03037	25.59050	-0.43987
z	6.95202	-6.01324	0.93878
μ [Debye]			3.35185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9122878	Eh
Final Single Point Energy	-2149.93810155
Nuclear Repulsion	2956.92533122	Eh
Dispersion correction	-0.025813745	Eh

Report data

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