Cyhalothrin_gamma_CONF211_gas

Title:	Cyhalothrin_gamma_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456155
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_CONF211_gas
Cl	-3.207131	4.287122	-2.711082
F	-3.288299	5.658129	-0.023799
F	-1.476520	6.135836	-1.076907
F	-1.404095	4.884874	0.674378
O	1.334792	-0.118189	-1.879464
O	0.665033	1.294049	-0.287139
O	1.559080	-4.230540	1.098644
N	4.249373	-1.180886	-3.026722
C	-2.159095	0.190454	-1.159764
C	-1.989638	1.545528	-1.786762
C	-0.894345	0.497453	-1.932804
C	-2.134855	0.021561	0.339626
C	-3.125208	-0.749088	-1.842841
C	-1.810829	2.756244	-0.980295
C	0.411090	0.633032	-1.256511
C	-2.297551	3.953273	-1.283956
C	2.618244	-0.151488	-1.265049
C	-2.113091	5.165061	-0.420065
C	2.613593	-0.955673	0.013149
C	3.516580	-0.735796	-2.262900
C	2.103722	-2.244482	0.007611
C	3.087661	-0.390539	1.187259
C	2.065646	-2.974115	1.188749
C	3.062175	-1.133799	2.355198
C	2.552679	-2.422503	2.369102
C	1.216582	-4.903399	2.241866
C	0.121050	-4.502795	2.994688
C	1.958007	-6.015752	2.604202
C	-0.229295	-5.228674	4.122328
C	1.593708	-6.738835	3.731245
C	0.504691	-6.346620	4.494552
H	-2.546916	1.697993	-2.703375
H	-0.829247	0.040673	-2.913280
H	-3.126170	0.227961	0.745574
H	-1.880464	-1.008785	0.593182
H	-1.425749	0.664201	0.852615
H	-4.141277	-0.577559	-1.484453
H	-3.129969	-0.618439	-2.925349
H	-2.868045	-1.788584	-1.634503
H	-1.245868	2.679023	-0.063585
H	2.968820	0.864632	-1.055592
H	1.732596	-2.696636	-0.904321
H	3.458665	0.625603	1.193731
H	3.433731	-0.702851	3.275063
H	2.538399	-2.985758	3.292299
H	-0.452535	-3.633852	2.697860
H	2.806932	-6.312925	2.002804
H	-1.083320	-4.920039	4.710476
H	2.168754	-7.610318	4.014170
H	0.224876	-6.911326	5.373466

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	1.724958
F2	C18	1.334637
F3	C18	1.333817
F4	C18	1.333786
O5	C17	1.423328
O5	C15	1.343737
O6	C15	1.200463
O7	C23	1.357694
O7	C26	1.370037
N8	C20	1.148266
C9	C12	1.509067
C9	C13	1.510863
C9	C10	1.502687
C9	C11	1.513748
C10	C14	1.465672
C10	C11	1.522976
C10	H32	1.083505
C11	H33	1.083614
C11	C15	1.476453
C12	H34	1.090917
C12	H35	1.091155
C12	H36	1.085806
C13	H39	1.090912
C13	H38	1.090374
C13	H37	1.090991
C14	H40	1.079584
C14	C16	1.327398
C16	C18	1.499588
C17	H41	1.095114
C17	C20	1.464285
C17	C19	1.510141
C19	C22	1.386597
C19	C21	1.386011
C21	C23	1.388849
C21	H42	1.083419
C22	H43	1.081772
C22	C24	1.384618
C23	C25	1.390939
C24	H44	1.081629
C24	C25	1.385835
C25	H45	1.081551
C26	C28	1.385037
C26	C27	1.388314
C27	H46	1.082667
C27	C29	1.386079
C28	C30	1.387728
C28	H47	1.081973
C29	H48	1.081911
C29	C31	1.388196
C30	C31	1.386517
C30	H49	1.081761
C31	H50	1.081517

Total SCF energy

	Value	Units
Total Energy	-1928.16375933	Eh
Nuclear Repulsion	3101.00578236	Eh
Electronic Energy	-5029.16954169	Eh
One Electron Energy	-8808.82283847	Eh
Two Electron Energy	3779.65329678	Eh
Potential Energy	-3849.84898364	Eh
Kinetic Energy	1921.68522431	Eh
Virial Ratio	2.00337128
Dispersion correction	-0.024870802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59432	-7.56225	-0.96792
y	-52.22197	50.80047	-1.42150
z	17.73489	-16.37178	1.36311
μ [Debye]			5.57785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16375933	Eh
Final Single Point Energy	-1928.18863013
Nuclear Repulsion	3101.00578236	Eh
Dispersion correction	-0.024870802	Eh

Report data

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