Cyfluthrin_CONF204_gas

Title:	Cyfluthrin_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454925
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_CONF204_gas
Cl	-2.333599	4.216681	-1.217345
Cl	-5.177767	4.031304	-1.680113
F	4.361872	-3.616937	0.812161
O	0.783157	1.234498	-1.008635
O	0.227047	1.713963	1.109937
O	1.745978	-3.508028	0.136280
N	3.385643	2.302262	-2.771951
C	-2.357881	0.112258	0.211145
C	-2.644183	1.568893	0.354754
C	-1.468740	1.138802	-0.482593
C	-3.219144	-0.713570	-0.713226
C	-1.863483	-0.657651	1.409569
C	-3.820650	2.193159	-0.289295
C	-0.102681	1.408268	-0.000678
C	-3.780052	3.328415	-0.973289
C	2.153087	1.323863	-0.685640
C	2.739353	-0.022830	-0.302395
C	2.825780	1.865770	-1.869147
C	1.953664	-1.161642	-0.263533
C	4.087742	-0.109547	0.025458
C	2.501557	-2.378261	0.115964
C	4.645428	-1.322242	0.389773
C	3.845850	-2.448706	0.441163
C	0.792062	-3.630501	1.107479
C	0.892171	-3.010425	2.345943
C	-0.297987	-4.437840	0.809423
C	-0.108470	-3.209526	3.286284
C	-1.286921	-4.628715	1.760501
C	-1.200257	-4.014571	3.002116
H	-2.371863	1.999236	1.315670
H	-1.583400	1.189810	-1.559113
H	-3.541386	-0.160001	-1.595387
H	-2.673433	-1.594830	-1.053348
H	-4.113456	-1.062478	-0.193347
H	-1.270315	-1.521078	1.105376
H	-1.261093	-0.056974	2.086557
H	-2.714792	-1.038525	1.975666
H	-4.785658	1.713755	-0.173541
H	2.307827	2.028419	0.139657
H	0.906721	-1.138319	-0.534891
H	4.717896	0.770453	-0.011174
H	5.694106	-1.397719	0.643157
H	1.736204	-2.377537	2.586352
H	-0.358780	-4.915025	-0.159804
H	-0.026925	-2.726862	4.251099
H	-2.133104	-5.260545	1.525074
H	-1.975092	-4.164549	3.741325

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	1.714878
Cl2	C15	1.716759
F3	C23	1.329918
O4	C16	1.410326
O4	C14	1.353101
O5	C14	1.198180
O6	C21	1.359296
O6	C24	1.366815
N7	C18	1.148489
C8	C9	1.491435
C8	C10	1.525004
C8	C12	1.507783
C8	C11	1.509380
C9	C13	1.479386
C9	H30	1.087526
C9	C10	1.505920
C10	H31	1.083810
C10	C14	1.473422
C11	H32	1.090177
C11	H33	1.090918
C11	H34	1.091698
C12	H37	1.090989
C12	H35	1.090820
C12	H36	1.087198
C13	H38	1.083729
C13	C15	1.326010
C16	C17	1.517948
C16	C18	1.465219
C16	H39	1.096111
C17	C19	1.384092
C17	C20	1.390381
C19	H40	1.081790
C19	C21	1.387215
C20	H41	1.082976
C20	C22	1.383607
C21	C23	1.384861
C22	C23	1.382348
C22	H42	1.081492
C24	C26	1.388827
C24	C25	1.388636
C25	H43	1.082005
C25	C27	1.387503
C26	H44	1.082036
C26	C28	1.385270
C27	H45	1.081888
C27	C29	1.385947
C28	C29	1.387909
C28	H46	1.081971
C29	H47	1.081338

Total SCF energy

	Value	Units
Total Energy	-2149.91024353	Eh
Nuclear Repulsion	3019.90797422	Eh
Electronic Energy	-5169.81821775	Eh
One Electron Energy	-8952.66900750	Eh
Two Electron Energy	3782.85078974	Eh
Potential Energy	-4293.44785674	Eh
Kinetic Energy	2143.53761321	Eh
Virial Ratio	2.00297295
Dispersion correction	-0.028360329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85888	3.75424	-1.10463
y	-26.24699	25.33726	-0.90973
z	16.09306	-14.89370	1.19936
μ [Debye]			4.74595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91024353	Eh
Final Single Point Energy	-2149.93860386
Nuclear Repulsion	3019.90797422	Eh
Dispersion correction	-0.028360329	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License