Cyfluthrin_CONF122_gas

Title:	Cyfluthrin_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454885
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_CONF122_gas
Cl	-5.192211	2.287508	0.786145
Cl	-5.207144	4.809569	-0.613397
F	4.673850	-3.210142	-1.732194
O	1.098020	1.617097	-0.057165
O	-0.462900	0.223821	0.743258
O	2.792841	-3.765945	0.039684
N	3.702761	2.974231	1.475258
C	-1.914699	1.002089	-1.931118
C	-2.514688	1.755287	-0.780742
C	-1.013419	1.779255	-0.991777
C	-2.038696	1.550337	-3.333208
C	-1.954545	-0.506325	-1.885851
C	-3.273355	2.999668	-0.963560
C	-0.142762	1.103740	-0.008547
C	-4.403874	3.314348	-0.342537
C	2.074638	1.043043	0.808933
C	2.805251	-0.089539	0.133187
C	2.979945	2.134808	1.171974
C	2.441707	-1.397650	0.437467
C	3.793422	0.160712	-0.805900
C	3.071583	-2.463292	-0.188241
C	4.423946	-0.899424	-1.438956
C	4.063781	-2.191325	-1.129307
C	1.894670	-4.075016	1.032406
C	0.562278	-4.267958	0.706952
C	2.339575	-4.210870	2.337959
C	-0.336237	-4.609353	1.707064
C	1.432123	-4.551966	3.329343
C	0.094480	-4.749246	3.017930
H	-2.838464	1.131604	0.044739
H	-0.593224	2.688950	-1.405814
H	-1.924092	2.632233	-3.386134
H	-1.274643	1.113189	-3.977251
H	-3.013245	1.299927	-3.754782
H	-1.948481	-0.903825	-0.874335
H	-2.862317	-0.859264	-2.377425
H	-1.102884	-0.930899	-2.420500
H	-2.884995	3.738717	-1.653415
H	1.602662	0.683602	1.728194
H	1.657330	-1.580945	1.160296
H	4.090574	1.174220	-1.041542
H	5.203921	-0.728135	-2.168386
H	0.236017	-4.155372	-0.318707
H	3.385360	-4.057427	2.570886
H	-1.377839	-4.763150	1.459102
H	1.773631	-4.663572	4.349768
H	-0.609629	-5.014135	3.794942

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	1.717498
Cl2	C15	1.718806
F3	C23	1.331783
O4	C16	1.425990
O4	C14	1.343666
O5	C14	1.200815
O6	C21	1.351500
O6	C24	1.373948
N7	C18	1.148510
C8	C12	1.509619
C8	C10	1.516131
C8	C11	1.510565
C8	C9	1.500220
C9	H30	1.084080
C9	C10	1.516219
C9	C13	1.468837
C10	H31	1.084221
C10	C14	1.476857
C11	H32	1.089236
C11	H34	1.090952
C11	H33	1.090718
C12	H35	1.086834
C12	H36	1.090991
C12	H37	1.091531
C13	C15	1.327692
C13	H38	1.083013
C16	C17	1.507704
C16	H39	1.094075
C16	C18	1.464012
C17	C19	1.391368
C17	C20	1.385999
C19	H40	1.082278
C19	C21	1.387028
C20	H41	1.082139
C20	C22	1.386437
C21	C23	1.394284
C22	H42	1.081559
C22	C23	1.376448
C24	C25	1.385069
C24	C26	1.385953
C25	H43	1.082173
C25	C27	1.387121
C26	H44	1.082343
C26	C28	1.386599
C27	C29	1.386887
C27	H45	1.081699
C28	C29	1.387511
C28	H46	1.081828
C29	H47	1.081519

Total SCF energy

	Value	Units
Total Energy	-2149.91445173	Eh
Nuclear Repulsion	2902.23592726	Eh
Electronic Energy	-5052.15037899	Eh
One Electron Energy	-8717.58207701	Eh
Two Electron Energy	3665.43169801	Eh
Potential Energy	-4293.43387938	Eh
Kinetic Energy	2143.51942765	Eh
Virial Ratio	2.00298342
Dispersion correction	-0.023799892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.46091	-8.22276	-0.76185
y	-18.38902	17.53883	-0.85018
z	-6.60545	5.91702	-0.68843
μ [Debye]			3.38848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91445173	Eh
Final Single Point Energy	-2149.93825162
Nuclear Repulsion	2902.23592726	Eh
Dispersion correction	-0.023799892	Eh

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