Cyhalothrin_CONF185_gas

Title:	Cyhalothrin_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455739
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_CONF185_gas
Cl	4.019763	-3.830141	1.303529
F	3.808702	-5.240942	-2.305804
F	3.824502	-6.273261	-0.417143
F	5.524715	-5.104103	-1.011543
O	-1.281844	-0.963407	-0.743489
O	-0.008764	-0.516751	1.044570
O	-2.935818	3.787428	1.915524
N	-4.367625	-2.126499	-0.943746
C	2.298270	-0.508847	-1.075478
C	2.262251	-1.844233	-0.386423
C	0.995639	-1.271540	-0.996628
C	2.536739	0.712932	-0.221877
C	2.913623	-0.391880	-2.450514
C	2.851231	-3.042998	-0.989599
C	-0.107304	-0.869357	-0.097917
C	3.601406	-3.942012	-0.362862
C	-2.453513	-0.610000	-0.014154
C	4.191538	-5.149068	-1.030696
C	-2.783563	0.852781	-0.176038
C	-3.520242	-1.461731	-0.545196
C	-2.694070	1.694699	0.918442
C	-3.157033	1.351483	-1.420204
C	-3.003207	3.045017	0.781892
C	-3.451891	2.696065	-1.546002
C	-3.383718	3.550897	-0.453900
C	-2.944717	5.154907	1.836386
C	-4.019496	5.840684	2.377920
C	-1.876319	5.837790	1.271341
C	-4.020426	7.228349	2.359201
C	-1.892700	7.223481	1.250555
C	-2.962576	7.922404	1.792576
H	2.304774	-1.793535	0.695427
H	0.666332	-1.717427	-1.928423
H	2.063908	1.590331	-0.666534
H	2.161417	0.607882	0.792300
H	3.608372	0.908749	-0.162855
H	4.000004	-0.323897	-2.378719
H	2.677007	-1.231146	-3.103262
H	2.554341	0.511654	-2.944755
H	2.657337	-3.216268	-2.040654
H	-2.330350	-0.848389	1.046554
H	-2.387167	1.316311	1.885499
H	-3.233119	0.694842	-2.277420
H	-3.754299	3.092792	-2.505839
H	-3.636360	4.595905	-0.572778
H	-4.840766	5.289490	2.816739
H	-1.038717	5.289447	0.859165
H	-4.856133	7.766586	2.786339
H	-1.060522	7.759507	0.813862
H	-2.968079	9.003863	1.777597

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	1.721742
F2	C18	1.334505
F3	C18	1.332281
F4	C18	1.334073
O5	C17	1.424652
O5	C15	1.343560
O6	C15	1.199716
O7	C26	1.369796
O7	C23	1.356774
N8	C20	1.148397
C9	C12	1.509386
C9	C13	1.510981
C9	C11	1.511544
C9	C10	1.503113
C10	C14	1.465523
C10	H32	1.083872
C10	C11	1.518102
C11	H33	1.084205
C11	C15	1.478484
C12	H36	1.090974
C12	H35	1.086488
C12	H34	1.091384
C13	H38	1.089236
C13	H39	1.090748
C13	H37	1.090871
C14	C16	1.328077
C14	H40	1.082744
C16	C18	1.500414
C17	C19	1.508266
C17	H41	1.094121
C17	C20	1.464705
C19	C21	1.383735
C19	C22	1.391450
C21	C23	1.391966
C21	H42	1.082851
C22	H43	1.082491
C22	C24	1.382269
C23	C25	1.388483
C24	H44	1.081725
C24	C25	1.388550
C25	H45	1.081666
C26	C27	1.385171
C26	C28	1.388193
C27	C29	1.387792
C27	H46	1.082063
C28	C30	1.385944
C28	H47	1.082657
C29	H48	1.081921
C29	C31	1.386298
C30	H49	1.081917
C30	C31	1.388134
C31	H50	1.081577

Total SCF energy

	Value	Units
Total Energy	-1928.16578611	Eh
Nuclear Repulsion	3005.90909276	Eh
Electronic Energy	-4934.07487887	Eh
One Electron Energy	-8618.51301213	Eh
Two Electron Energy	3684.43813326	Eh
Potential Energy	-3849.83647368	Eh
Kinetic Energy	1921.67068756	Eh
Virial Ratio	2.00337992
Dispersion correction	-0.023626726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.88840	25.29432	0.40592
y	57.31031	-54.74832	2.56198
z	-3.12177	2.60572	-0.51605
μ [Debye]			6.72248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16578611	Eh
Final Single Point Energy	-1928.18941284
Nuclear Repulsion	3005.90909276	Eh
Dispersion correction	-0.023626726	Eh

Report data

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