Cyhalothrin_gamma_CONF222_gas

Title:	Cyhalothrin_gamma_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456162
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_CONF222_gas
Cl	-3.286077	5.170277	-1.759893
F	-4.368210	3.651714	-4.081980
F	-5.234810	2.915583	-2.261547
F	-3.850717	1.687788	-3.365299
O	0.433706	0.898443	1.274357
O	-0.462917	0.389337	-0.714962
O	3.285471	-4.422034	0.876629
N	0.082916	-0.606794	4.208723
C	0.683025	3.214472	-1.469994
C	-0.756832	3.462245	-1.122990
C	0.125434	2.659373	-0.176020
C	1.057620	2.305072	-2.614462
C	1.623808	4.385898	-1.313507
C	-1.869166	2.874800	-1.877640
C	-0.026652	1.208088	0.044600
C	-2.978467	3.530838	-2.202877
C	0.494803	-0.468470	1.631327
C	-4.113713	2.937296	-2.984188
C	1.838718	-1.088175	1.304521
C	0.260198	-0.523591	3.077138
C	1.918613	-2.471031	1.223947
C	2.972543	-0.306543	1.137910
C	3.146369	-3.076363	0.989857
C	4.186937	-0.923401	0.875395
C	4.284467	-2.301836	0.808051
C	2.566148	-5.254598	1.690536
C	2.023183	-6.393520	1.116213
C	2.425658	-5.011130	3.051194
C	1.338500	-7.298480	1.913185
C	1.729712	-5.919367	3.833313
C	1.184237	-7.064392	3.271132
H	-0.962594	4.455124	-0.741516
H	0.415703	3.196993	0.718835
H	0.395350	1.454984	-2.745204
H	1.056923	2.874984	-3.544432
H	2.065406	1.913456	-2.468140
H	2.642043	4.041115	-1.125883
H	1.637730	4.989932	-2.221804
H	1.336409	5.037125	-0.487516
H	-1.788234	1.845229	-2.198100
H	-0.300739	-1.035296	1.135761
H	1.029053	-3.077804	1.348352
H	2.921576	0.770243	1.215705
H	5.075192	-0.321074	0.739845
H	5.233241	-2.785424	0.617497
H	2.145693	-6.567672	0.055393
H	2.855998	-4.125441	3.500894
H	0.918590	-8.189192	1.465144
H	1.620496	-5.729336	4.892716
H	0.645558	-7.770176	3.888499

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	1.725868
F2	C18	1.334282
F3	C18	1.333994
F4	C18	1.332547
O5	C15	1.349115
O5	C17	1.414076
O6	C15	1.199006
O7	C23	1.357572
O7	C26	1.368588
N8	C20	1.148406
C9	C12	1.509018
C9	C11	1.514401
C9	C10	1.501663
C9	C13	1.510563
C10	C11	1.523072
C10	H32	1.083360
C10	C14	1.466927
C11	H33	1.083539
C11	C15	1.475816
C12	H36	1.091057
C12	H35	1.090708
C12	H34	1.085516
C13	H38	1.090896
C13	H39	1.090393
C13	H37	1.091275
C14	H40	1.081324
C14	C16	1.329178
C16	C18	1.500507
C17	C20	1.465758
C17	H41	1.095338
C17	C19	1.515567
C19	C21	1.387504
C19	C22	1.387179
C21	C23	1.388744
C21	H42	1.083959
C22	C24	1.387148
C22	H43	1.080795
C23	C25	1.388601
C24	H44	1.081743
C24	C25	1.383521
C25	H45	1.081823
C26	C27	1.386290
C26	C28	1.389390
C27	C29	1.386690
C27	H46	1.081978
C28	C30	1.385982
C28	H47	1.082528
C29	C31	1.386584
C29	H48	1.081866
C30	H49	1.081839
C30	C31	1.387326
C31	H50	1.081410

Total SCF energy

	Value	Units
Total Energy	-1928.16288775	Eh
Nuclear Repulsion	3047.80163632	Eh
Electronic Energy	-4975.96452407	Eh
One Electron Energy	-8702.30886588	Eh
Two Electron Energy	3726.34434181	Eh
Potential Energy	-3849.81988825	Eh
Kinetic Energy	1921.65700050	Eh
Virial Ratio	2.00338556
Dispersion correction	-0.024324946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.07903	-42.35751	1.72151
y	-23.52677	23.67237	0.14560
z	15.63285	-16.09668	-0.46384
μ [Debye]			4.54686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16288775	Eh
Final Single Point Energy	-1928.1872127
Nuclear Repulsion	3047.80163632	Eh
Dispersion correction	-0.024324946	Eh

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