Cyfluthrin_CONF25_gas

Title:	Cyfluthrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454938
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_CONF25_gas
Cl	-4.886003	1.998869	1.437021
Cl	-5.455017	4.291042	-0.216899
F	4.249070	-3.491406	-1.508928
O	1.302409	1.845652	-0.222724
O	-0.041867	0.550080	1.012058
O	2.892061	-3.477439	0.815495
N	4.218961	3.283983	0.389930
C	-1.825832	0.824599	-1.575764
C	-2.388310	1.618410	-0.432595
C	-0.937141	1.797243	-0.823221
C	-2.169880	1.205814	-2.995757
C	-1.666376	-0.664604	-1.388864
C	-3.329636	2.727459	-0.636108
C	0.110249	1.315039	0.099300
C	-4.408277	2.965571	0.100489
C	2.424198	1.391620	0.531172
C	2.950177	0.086493	-0.010423
C	3.420571	2.460377	0.442171
C	2.671472	-1.092393	0.665003
C	3.668912	0.048984	-1.200204
C	3.107081	-2.309255	0.162125
C	4.114050	-1.159566	-1.704964
C	3.826469	-2.327728	-1.025124
C	1.609007	-3.872662	1.077474
C	0.521818	-3.472222	0.312665
C	1.437929	-4.740902	2.146673
C	-0.741714	-3.948481	0.631098
C	0.170865	-5.211965	2.447250
C	-0.926339	-4.816701	1.695051
H	-2.533255	1.049748	0.478758
H	-0.675462	2.697342	-1.368446
H	-1.434181	0.792179	-3.686679
H	-3.147551	0.807851	-3.271623
H	-2.193821	2.282596	-3.157798
H	-0.847009	-1.044207	-2.002981
H	-1.475942	-0.948238	-0.356242
H	-2.579019	-1.169385	-1.709999
H	-3.140352	3.418410	-1.448068
H	2.154799	1.275250	1.585411
H	2.102337	-1.075999	1.585927
H	3.900364	0.963050	-1.731833
H	4.682367	-1.204532	-2.624043
H	0.646966	-2.799010	-0.525109
H	2.296811	-5.043817	2.730776
H	-1.587730	-3.636237	0.032819
H	0.041657	-5.889133	3.281045
H	-1.914908	-5.182451	1.936210

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	1.717281
Cl2	C15	1.718509
F3	C23	1.329212
O4	C14	1.344059
O4	C16	1.425803
O5	C14	1.200595
O6	C24	1.367868
O6	C21	1.355647
N7	C18	1.148252
C8	C11	1.509991
C8	C10	1.517277
C8	C9	1.501117
C8	C12	1.509332
C9	C13	1.468844
C9	H30	1.083951
C9	C10	1.513427
C10	H31	1.084400
C10	C14	1.476683
C11	H34	1.089169
C11	H33	1.091017
C11	H32	1.090743
C12	H36	1.087668
C12	H35	1.092062
C12	H37	1.091260
C13	C15	1.327682
C13	H38	1.082830
C16	C18	1.463872
C16	H39	1.094321
C16	C17	1.507758
C17	C20	1.390527
C17	C19	1.386957
C19	H40	1.082721
C19	C21	1.386865
C20	C22	1.383302
C20	H41	1.082458
C21	C23	1.388316
C22	C23	1.381842
C22	H42	1.081532
C24	C25	1.388260
C24	C26	1.387910
C25	H43	1.082008
C25	C27	1.387348
C26	C28	1.384810
C26	H44	1.081948
C27	C29	1.385600
C27	H45	1.082209
C28	H46	1.081880
C28	C29	1.387766
C29	H47	1.081295

Total SCF energy

	Value	Units
Total Energy	-2149.91356882	Eh
Nuclear Repulsion	2946.48193399	Eh
Electronic Energy	-5096.39550281	Eh
One Electron Energy	-8805.75757929	Eh
Two Electron Energy	3709.36207647	Eh
Potential Energy	-4293.44370644	Eh
Kinetic Energy	2143.53013762	Eh
Virial Ratio	2.00297800
Dispersion correction	-0.025612277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.48367	-6.37590	-0.89223
y	-17.90569	17.25068	-0.65502
z	-10.37142	9.50436	-0.86706
μ [Debye]			3.57384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91356882	Eh
Final Single Point Energy	-2149.9391811
Nuclear Repulsion	2946.48193399	Eh
Dispersion correction	-0.025612277	Eh

Report data

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