Cyfluthrin_CONF100_gas

Title:	Cyfluthrin_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454875
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_CONF100_gas
Cl	-5.540202	2.615941	-1.402567
Cl	-5.334677	5.443860	-0.868456
F	4.269844	-2.566806	-1.751546
O	0.411654	1.557401	0.990035
O	-1.148022	0.230984	0.088386
O	2.366105	-3.837627	-0.355686
N	2.382910	1.339019	3.642792
C	-1.179317	2.573445	-2.033326
C	-2.403848	2.627468	-1.165858
C	-1.037092	2.547100	-0.522671
C	-0.695631	3.827536	-2.721874
C	-0.940335	1.325197	-2.847151
C	-3.188094	3.859685	-1.002093
C	-0.643213	1.313953	0.186699
C	-4.509986	3.950917	-1.080061
C	0.972500	0.427904	1.640447
C	1.850617	-0.375172	0.711788
C	1.754757	0.959501	2.759579
C	1.683656	-1.746422	0.617411
C	2.828979	0.260083	-0.044178
C	2.508186	-2.498678	-0.208049
C	3.638576	-0.478678	-0.888420
C	3.480741	-1.849943	-0.956408
C	2.384442	-4.641319	0.751642
C	3.086206	-4.318986	1.905901
C	1.690612	-5.839222	0.657707
C	3.081441	-5.208572	2.970318
C	1.703378	-6.720309	1.726325
C	2.393640	-6.409221	2.889104
H	-2.971798	1.704677	-1.128960
H	-0.646114	3.457717	-0.082369
H	-0.784330	4.719762	-2.103418
H	0.355341	3.726399	-2.996188
H	-1.263480	4.002731	-3.636936
H	0.127874	1.165598	-3.006168
H	-1.347392	0.428547	-2.386579
H	-1.407148	1.435462	-3.827214
H	-2.656377	4.779899	-0.794198
H	0.186717	-0.213196	2.053628
H	0.907452	-2.245797	1.184646
H	2.967352	1.331079	0.024299
H	4.406685	-0.001897	-1.482116
H	3.640222	-3.392344	1.981781
H	1.152423	-6.074702	-0.250843
H	3.629167	-4.956474	3.868655
H	1.163148	-7.654469	1.649336
H	2.397039	-7.097085	3.723436

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	1.716833
Cl2	C15	1.718654
F3	C23	1.329970
O4	C16	1.418925
O4	C14	1.348095
O5	C14	1.198883
O6	C24	1.368369
O6	C21	1.354536
N7	C18	1.148336
C8	C9	1.501631
C8	C11	1.510230
C8	C10	1.517564
C8	C12	1.509154
C9	C13	1.469769
C9	C10	1.512670
C9	H30	1.084192
C10	C14	1.476143
C10	H31	1.084414
C11	H32	1.089230
C11	H33	1.090880
C11	H34	1.091093
C12	H36	1.087108
C12	H35	1.091709
C12	H37	1.091144
C13	H38	1.082930
C13	C15	1.327328
C16	C17	1.509446
C16	C18	1.465257
C16	H39	1.095072
C17	C20	1.390045
C17	C19	1.384597
C19	C21	1.388209
C19	H40	1.083339
C20	H41	1.082067
C20	C22	1.383459
C21	C23	1.388078
C22	H42	1.081567
C22	C23	1.381992
C24	C26	1.387514
C24	C25	1.388771
C25	H43	1.082292
C25	C27	1.387216
C26	C28	1.385071
C26	H44	1.081925
C27	H45	1.081927
C27	C29	1.386082
C28	C29	1.387549
C28	H46	1.081864
C29	H47	1.081332

Total SCF energy

	Value	Units
Total Energy	-2149.91325766	Eh
Nuclear Repulsion	2851.61142396	Eh
Electronic Energy	-5001.52468162	Eh
One Electron Energy	-8616.19267965	Eh
Two Electron Energy	3614.66799803	Eh
Potential Energy	-4293.44110125	Eh
Kinetic Energy	2143.52784358	Eh
Virial Ratio	2.00297893
Dispersion correction	-0.023605432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.33340	-20.25456	0.07884
y	-13.68550	13.75089	0.06539
z	-1.50108	0.65536	-0.84572
μ [Debye]			2.16535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91325766	Eh
Final Single Point Energy	-2149.9368631
Nuclear Repulsion	2851.61142396	Eh
Dispersion correction	-0.023605432	Eh

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