Cyhalothrin_gamma_CONF252_gas

Title:	Cyhalothrin_gamma_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456183
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_CONF252_gas
Cl	-2.630372	1.668718	1.909756
F	-2.064099	-0.937761	0.598384
F	-1.631702	-0.159891	-1.362305
F	-3.594729	0.079501	-0.511024
O	1.847239	2.149867	-0.366487
O	2.770770	2.964748	1.500789
O	0.235873	-2.922389	-0.704495
N	3.376578	0.909836	-3.011758
C	0.054467	4.597614	-0.413166
C	-0.680518	3.554614	0.372272
C	0.756619	3.926743	0.744629
C	0.452835	4.371634	-1.851924
C	-0.349276	6.031607	-0.151618
C	-1.036268	2.243168	-0.184042
C	1.893412	2.984071	0.682968
C	-1.874934	1.386212	0.386665
C	2.853297	1.140906	-0.462914
C	-2.289510	0.084310	-0.230342
C	2.363603	-0.141762	0.159390
C	3.140953	1.008833	-1.892258
C	1.543457	-1.002269	-0.552709
C	2.688219	-0.412178	1.483892
C	1.035541	-2.141213	0.061262
C	2.173533	-1.547542	2.085210
C	1.346748	-2.415348	1.388210
C	-0.135243	-4.160956	-0.249127
C	0.778508	-5.205035	-0.252137
C	-1.440723	-4.358101	0.170101
C	0.374062	-6.460763	0.172642
C	-1.835246	-5.621242	0.586960
C	-0.931223	-6.672377	0.594539
H	-1.398130	3.930270	1.092973
H	0.833948	4.529312	1.641738
H	1.315829	4.989689	-2.103011
H	0.710292	3.347640	-2.101335
H	-0.367179	4.674816	-2.504491
H	-1.190234	6.314561	-0.786280
H	-0.647829	6.192706	0.884772
H	0.476800	6.710660	-0.367910
H	-0.620284	1.958648	-1.139793
H	3.768980	1.471717	0.035189
H	1.296858	-0.812768	-1.590391
H	3.323320	0.263519	2.040533
H	2.415410	-1.764768	3.116861
H	0.951665	-3.293276	1.880937
H	1.792777	-5.035378	-0.590367
H	-2.138029	-3.532019	0.163600
H	1.082243	-7.278631	0.168632
H	-2.855339	-5.779932	0.910448
H	-1.243240	-7.654878	0.921865

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	1.723457
F2	C18	1.335000
F3	C18	1.331798
F4	C18	1.335066
O5	C15	1.341411
O5	C17	1.428094
O6	C15	1.199567
O7	C26	1.370816
O7	C23	1.355023
N8	C20	1.148303
C9	C13	1.512532
C9	C12	1.509897
C9	C10	1.498321
C9	C11	1.511150
C10	H32	1.084202
C10	C14	1.468310
C10	C11	1.530520
C11	C15	1.478084
C11	H33	1.083455
C12	H36	1.090956
C12	H34	1.090777
C12	H35	1.084921
C13	H39	1.091007
C13	H38	1.090500
C13	H37	1.090903
C14	H40	1.080488
C14	C16	1.327946
C16	C18	1.499173
C17	C20	1.463972
C17	H41	1.093626
C17	C19	1.507415
C19	C21	1.385712
C19	C22	1.390254
C21	C23	1.390012
C21	H42	1.083285
C22	H43	1.081559
C22	C24	1.384029
C23	C25	1.390248
C24	H44	1.081663
C24	C25	1.386532
C25	H45	1.081493
C26	C28	1.385242
C26	C27	1.387462
C27	H46	1.082555
C27	C29	1.385953
C28	H47	1.081059
C28	C30	1.387424
C29	C31	1.388001
C29	H48	1.081871
C30	C31	1.386434
C30	H49	1.081858
C31	H50	1.081575

Total SCF energy

	Value	Units
Total Energy	-1928.15994961	Eh
Nuclear Repulsion	3343.98820859	Eh
Electronic Energy	-5272.14815819	Eh
One Electron Energy	-9295.17876761	Eh
Two Electron Energy	4023.03060942	Eh
Potential Energy	-3849.84860090	Eh
Kinetic Energy	1921.68865129	Eh
Virial Ratio	2.00336751
Dispersion correction	-0.029126347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.45742	-16.90944	-0.45202
y	7.67316	-7.27352	0.39965
z	-1.09587	2.06630	0.97043
μ [Debye]			2.90452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15994961	Eh
Final Single Point Energy	-1928.18907596
Nuclear Repulsion	3343.98820859	Eh
Dispersion correction	-0.029126347	Eh

Report data

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