Cyfluthrin_CONF104_gas

Title:	Cyfluthrin_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454876
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_CONF104_gas
Cl	-5.246959	2.791679	0.894583
Cl	-5.219105	5.377219	-0.384893
F	3.667049	-3.620544	-1.364299
O	1.101839	2.014107	-0.166462
O	-0.468346	0.738997	0.790173
O	3.295567	-3.294452	1.330934
N	4.152509	2.981498	0.628587
C	-2.018255	1.564593	-1.845916
C	-2.554271	2.306214	-0.655998
C	-1.065270	2.304568	-0.926537
C	-2.190983	2.146454	-3.228925
C	-2.084171	0.057054	-1.827868
C	-3.296423	3.567491	-0.789987
C	-0.165291	1.585193	-0.002917
C	-4.433609	3.863384	-0.172236
C	2.092165	1.373465	0.621379
C	2.480772	0.021160	0.072540
C	3.240302	2.284012	0.616430
C	2.640082	-1.051478	0.937027
C	2.706537	-0.147339	-1.286706
C	3.050815	-2.285327	0.460289
C	3.094224	-1.383427	-1.777583
C	3.272156	-2.436661	-0.903875
C	2.540439	-4.435351	1.288942
C	3.098536	-5.557665	1.884774
C	1.270070	-4.485343	0.735100
C	2.376908	-6.738035	1.923704
C	0.561882	-5.678638	0.777968
C	1.106575	-6.807120	1.368346
H	-2.859670	1.672427	0.168954
H	-0.640635	3.212387	-1.340740
H	-1.465156	1.710011	-3.916326
H	-3.187980	1.924950	-3.612467
H	-2.057852	3.227006	-3.261851
H	-1.272170	-0.372558	-2.417630
H	-2.029195	-0.361794	-0.826062
H	-3.024512	-0.270750	-2.273350
H	-2.890325	4.333550	-1.438981
H	1.752698	1.264955	1.657093
H	2.457724	-0.941809	1.998896
H	2.591029	0.682823	-1.970897
H	3.280466	-1.530995	-2.832791
H	4.090686	-5.497280	2.311993
H	0.821982	-3.608698	0.284880
H	2.814826	-7.611836	2.387840
H	-0.429652	-5.717969	0.346788
H	0.547145	-7.732080	1.397603

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	1.717030
Cl2	C15	1.718698
F3	C23	1.330229
O4	C16	1.418401
O4	C14	1.347714
O5	C14	1.198700
O6	C21	1.355087
O6	C24	1.368807
N7	C18	1.148371
C8	C12	1.509087
C8	C10	1.516905
C8	C11	1.510335
C8	C9	1.501073
C9	C10	1.513380
C9	C13	1.469545
C9	H30	1.084205
C10	H31	1.084442
C10	C14	1.476664
C11	H32	1.090792
C11	H34	1.089220
C11	H33	1.090950
C12	H36	1.087231
C12	H37	1.090940
C12	H35	1.091664
C13	C15	1.327539
C13	H38	1.083031
C16	C18	1.465380
C16	H39	1.095315
C16	C17	1.510288
C17	C20	1.388132
C17	C19	1.386820
C19	H40	1.082981
C19	C21	1.385050
C20	H41	1.081956
C20	C22	1.385343
C21	C23	1.390265
C22	H42	1.081631
C22	C23	1.379974
C24	C26	1.386751
C24	C25	1.387832
C25	H43	1.081908
C25	C27	1.384029
C26	H44	1.082584
C26	C28	1.388280
C27	H45	1.081999
C27	C29	1.388143
C28	H46	1.081944
C28	C29	1.385174
C29	H47	1.081374

Total SCF energy

	Value	Units
Total Energy	-2149.91324254	Eh
Nuclear Repulsion	2859.03075756	Eh
Electronic Energy	-5008.94400010	Eh
One Electron Energy	-8630.95454014	Eh
Two Electron Energy	3622.01054004	Eh
Potential Energy	-4293.43568178	Eh
Kinetic Energy	2143.52243924	Eh
Virial Ratio	2.00298145
Dispersion correction	-0.023588021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.10905	-10.00563	-0.89658
y	-22.21590	21.50542	-0.71048
z	-11.46966	10.39856	-1.07110
μ [Debye]			3.98333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91324254	Eh
Final Single Point Energy	-2149.93683057
Nuclear Repulsion	2859.03075756	Eh
Dispersion correction	-0.023588021	Eh

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