Cyhalothrin_gamma_CONF194_gas

Title:	Cyhalothrin_gamma_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456144
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF194_gas
Cl	-2.105353	2.202357	2.395446
F	-1.789589	-0.663647	-0.206362
F	-3.382095	-0.281935	1.190634
F	-1.404551	-0.691549	1.914630
O	1.450265	2.045538	-0.090093
O	2.590525	3.871244	0.515680
O	0.458730	-2.826137	-1.419099
N	4.087309	1.359535	-2.054100
C	-0.424966	4.126056	-1.414384
C	-1.060101	3.473848	-0.226956
C	0.316810	4.109820	-0.093304
C	0.057358	3.306436	-2.586939
C	-0.972485	5.471375	-1.830514
C	-1.289538	2.020556	-0.152547
C	1.571646	3.363736	0.141872
C	-1.772830	1.394334	0.911576
C	2.601017	1.229941	0.095233
C	-2.085048	-0.070005	0.953984
C	2.117839	-0.170141	0.365223
C	3.439511	1.308529	-1.106677
C	1.534212	-0.912997	-0.648001
C	2.203530	-0.682848	1.652747
C	1.024504	-2.175847	-0.373555
C	1.700821	-1.946264	1.913261
C	1.109709	-2.699422	0.911767
C	-0.070985	-4.076741	-1.226365
C	0.730623	-5.192339	-1.410657
C	-1.408875	-4.207391	-0.888799
C	0.179834	-6.456266	-1.260065
C	-1.949011	-5.476436	-0.742381
C	-1.158439	-6.601672	-0.924429
H	-1.828993	4.053651	0.274567
H	0.336954	5.059033	0.428946
H	0.853192	3.835015	-3.113025
H	0.446548	2.326914	-2.322164
H	-0.760058	3.156845	-3.294282
H	-1.327133	6.051638	-0.978148
H	-0.208497	6.060908	-2.338886
H	-1.811300	5.346133	-2.517099
H	-1.093929	1.423527	-1.032898
H	3.194971	1.593151	0.938646
H	1.472129	-0.528532	-1.659308
H	2.653421	-0.100264	2.446253
H	1.761557	-2.353813	2.913205
H	0.716950	-3.681030	1.139045
H	1.772170	-5.068238	-1.677454
H	-2.018607	-3.324923	-0.749721
H	0.800662	-7.329895	-1.407214
H	-2.994259	-5.583974	-0.485027
H	-1.585051	-7.588945	-0.809909

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	C16	1.722017
F2	C18	1.336454
F3	C18	1.335383
F4	C18	1.331253
O5	C17	1.422594
O5	C15	1.343945
O6	C15	1.198086
O7	C23	1.355042
O7	C26	1.371771
N8	C20	1.148849
C9	C11	1.515172
C9	C12	1.509735
C9	C13	1.510902
C9	C10	1.496248
C10	C11	1.522566
C10	C14	1.473172
C10	H32	1.085768
C11	H33	1.083585
C11	C15	1.478703
C12	H36	1.091275
C12	H34	1.090648
C12	H35	1.086756
C13	H39	1.091190
C13	H38	1.090719
C13	H37	1.090417
C14	C16	1.325927
C14	H40	1.081538
C16	C18	1.497854
C17	C19	1.505518
C17	H41	1.093640
C17	C20	1.467595
C19	C22	1.388499
C19	C21	1.385308
C21	C23	1.389213
C21	H42	1.083702
C22	C24	1.384487
C22	H43	1.082339
C23	C25	1.390483
C24	H44	1.081514
C24	C25	1.385515
C25	H45	1.081420
C26	C28	1.385991
C26	C27	1.386037
C27	H46	1.082313
C27	C29	1.386924
C28	C30	1.386961
C28	H47	1.081603
C29	C31	1.387360
C29	H48	1.081808
C30	H49	1.081822
C30	C31	1.387192
C31	H50	1.081582

Total SCF energy

	Value	Units
Total Energy	-1928.15843250	Eh
Nuclear Repulsion	3360.87200637	Eh
Electronic Energy	-5289.03043886	Eh
One Electron Energy	-9328.85960420	Eh
Two Electron Energy	4039.82916534	Eh
Potential Energy	-3849.85483444	Eh
Kinetic Energy	1921.69640194	Eh
Virial Ratio	2.00336267
Dispersion correction	-0.029994075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15549	-10.50243	-1.34694
y	2.11023	-2.49416	-0.38393
z	-18.85093	19.17931	0.32838
μ [Debye]			3.65656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1584325	Eh
Final Single Point Energy	-1928.18842657
Nuclear Repulsion	3360.87200637	Eh
Dispersion correction	-0.029994075	Eh

Report data

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