Cyfluthrin_CONF49_gas

Title:	Cyfluthrin_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454996
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_CONF49_gas
Cl	-2.302127	-0.828854	2.465224
Cl	-4.468606	0.738487	3.537003
F	4.062181	-3.340708	0.485889
O	0.920070	1.894696	-0.061653
O	0.860616	4.127701	-0.021211
O	1.957912	-2.933811	-1.076873
N	2.718485	2.621541	-2.826223
C	-2.061179	2.216792	-0.832515
C	-1.858672	1.628534	0.535878
C	-1.179961	2.934173	0.170917
C	-3.361335	2.905938	-1.175845
C	-1.468146	1.481600	-2.011132
C	-2.919112	1.632657	1.550364
C	0.285245	3.078324	0.023004
C	-3.187403	0.646104	2.396802
C	2.310903	1.906884	-0.340830
C	2.817396	0.504620	-0.124882
C	2.532482	2.328787	-1.731072
C	2.158123	-0.549795	-0.746490
C	3.906954	0.258750	0.690854
C	2.557539	-1.855250	-0.526646
C	4.341208	-1.046699	0.886661
C	3.665507	-2.086070	0.288943
C	0.648210	-2.838687	-1.473367
C	-0.345308	-2.425185	-0.594494
C	0.339144	-3.208181	-2.771320
C	-1.658492	-2.374269	-1.033681
C	-0.981695	-3.165816	-3.194323
C	-1.981615	-2.742686	-2.332465
H	-1.209017	0.761987	0.558204
H	-1.615571	3.837794	0.582626
H	-3.221721	3.560878	-2.036737
H	-4.126862	2.173079	-1.435356
H	-3.751028	3.521091	-0.365777
H	-1.140344	2.179409	-2.783408
H	-0.625062	0.850253	-1.744927
H	-2.222931	0.828688	-2.451468
H	-3.551648	2.508576	1.624724
H	2.835743	2.609895	0.313246
H	1.320127	-0.355696	-1.403216
H	4.423712	1.072961	1.181695
H	5.192248	-1.260944	1.518585
H	-0.099842	-2.145229	0.422250
H	1.127530	-3.530655	-3.438354
H	-2.432036	-2.052394	-0.349167
H	-1.224749	-3.459675	-4.206653
H	-3.009416	-2.707301	-2.667272

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	1.721597
Cl2	C15	1.717578
F3	C23	1.330509
O4	C14	1.345788
O4	C16	1.418628
O5	C14	1.197580
O6	C21	1.351146
O6	C24	1.371705
N7	C18	1.148764
C8	C12	1.510408
C8	C11	1.511027
C8	C9	1.503182
C8	C10	1.515934
C9	C10	1.516093
C9	C13	1.467560
C9	H30	1.083261
C10	H31	1.084339
C10	C14	1.479691
C11	H34	1.089258
C11	H32	1.090676
C11	H33	1.091082
C12	H36	1.086395
C12	H35	1.091239
C12	H37	1.090821
C13	H38	1.082989
C13	C15	1.327300
C16	C18	1.469650
C16	C17	1.506490
C16	H39	1.094302
C17	C19	1.390262
C17	C20	1.383117
C19	H40	1.082220
C19	C21	1.382779
C20	H41	1.082083
C20	C22	1.389645
C21	C23	1.395011
C22	H42	1.081433
C22	C23	1.376274
C24	C25	1.389417
C24	C26	1.384460
C25	H43	1.082773
C25	C27	1.385615
C26	H44	1.081886
C26	C28	1.387567
C27	H45	1.081912
C27	C29	1.388157
C28	C29	1.386246
C28	H46	1.081776
C29	H47	1.081537

Total SCF energy

	Value	Units
Total Energy	-2149.90987497	Eh
Nuclear Repulsion	3074.19934370	Eh
Electronic Energy	-5224.10921867	Eh
One Electron Energy	-9060.97327258	Eh
Two Electron Energy	3836.86405391	Eh
Potential Energy	-4293.43422723	Eh
Kinetic Energy	2143.52435225	Eh
Virial Ratio	2.00297898
Dispersion correction	-0.028670281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38685	5.36154	-1.02531
y	10.57731	-10.86481	-0.28750
z	-24.15169	24.57621	0.42452
μ [Debye]			2.91380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90987497	Eh
Final Single Point Energy	-2149.93854525
Nuclear Repulsion	3074.1993437	Eh
Dispersion correction	-0.028670281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License