Cyhalothrin_gamma_CONF114_gas

Title:	Cyhalothrin_gamma_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456095
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_CONF114_gas
Cl	-0.149705	1.542246	3.064544
F	-1.363304	-1.069813	2.162623
F	-3.133110	-0.201838	1.294880
F	-2.743110	0.009653	3.404474
O	2.199292	2.028334	-0.503252
O	0.204476	1.218555	-1.099669
O	0.493022	-3.462696	0.179261
N	2.604000	0.262079	-3.397039
C	-0.892847	4.059384	-0.576513
C	-0.934871	3.351024	0.732929
C	0.361994	3.375889	-0.073238
C	-1.655173	3.534783	-1.768964
C	-0.855119	5.569526	-0.520363
C	-1.667361	2.086390	0.933017
C	0.861006	2.100983	-0.624020
C	-1.417541	1.257499	1.936730
C	2.813057	0.790210	-0.845281
C	-2.170183	-0.010225	2.199646
C	2.401546	-0.338122	0.073839
C	2.649835	0.489929	-2.272187
C	1.622233	-1.397709	-0.369072
C	2.812044	-0.269360	1.397685
C	1.250952	-2.392375	0.525647
C	2.434313	-1.269300	2.280763
C	1.657506	-2.329621	1.854010
C	-0.065683	-3.502120	-1.073489
C	0.547293	-4.254332	-2.062072
C	-1.241094	-2.811544	-1.326560
C	-0.028728	-4.318564	-3.322414
C	-1.806380	-2.882215	-2.590328
C	-1.202299	-3.630505	-3.590626
H	-0.889534	3.972176	1.622795
H	1.136027	4.027672	0.313329
H	-2.678926	3.912571	-1.740479
H	-1.199760	3.894003	-2.692557
H	-1.692797	2.451459	-1.830557
H	-0.299273	5.935794	0.343678
H	-0.386527	5.980131	-1.415576
H	-1.866731	5.973660	-0.457003
H	-2.460273	1.829983	0.242987
H	3.877876	0.988564	-0.699212
H	1.296422	-1.435890	-1.399931
H	3.417908	0.558674	1.743584
H	2.747663	-1.221761	3.314939
H	1.356831	-3.110376	2.539933
H	1.465554	-4.783528	-1.843204
H	-1.702942	-2.225321	-0.542860
H	0.447789	-4.903160	-4.098050
H	-2.722577	-2.344486	-2.794497
H	-1.645256	-3.676709	-4.576244

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	1.720597
F2	C18	1.332348
F3	C18	1.335120
F4	C18	1.334260
O5	C15	1.345687
O5	C17	1.423602
O6	C15	1.198312
O7	C26	1.372257
O7	C23	1.356476
N8	C20	1.148612
C9	C13	1.511656
C9	C12	1.509399
C9	C10	1.489355
C9	C11	1.514951
C10	H32	1.086161
C10	C14	1.475085
C10	C11	1.527214
C11	C15	1.475723
C11	H33	1.083228
C12	H35	1.090626
C12	H34	1.091607
C12	H36	1.085726
C13	H37	1.090726
C13	H39	1.091191
C13	H38	1.090679
C14	H40	1.081941
C14	C16	1.325485
C16	C18	1.497571
C17	C19	1.512368
C17	C20	1.467266
C17	H41	1.092941
C19	C22	1.387734
C19	C21	1.387885
C21	H42	1.081795
C21	C23	1.388428
C22	H43	1.082755
C22	C24	1.386502
C23	C25	1.390601
C24	C25	1.381965
C24	H44	1.081651
C25	H45	1.081885
C26	C27	1.385229
C26	C28	1.386554
C27	C29	1.387223
C27	H46	1.082199
C28	C30	1.386237
C28	H47	1.082195
C29	H48	1.081865
C29	C31	1.386590
C30	H49	1.081783
C30	C31	1.387605
C31	H50	1.081568

Total SCF energy

	Value	Units
Total Energy	-1928.15791971	Eh
Nuclear Repulsion	3436.86516848	Eh
Electronic Energy	-5365.02308818	Eh
One Electron Energy	-9481.89098888	Eh
Two Electron Energy	4116.86790069	Eh
Potential Energy	-3849.85734477	Eh
Kinetic Energy	1921.69942506	Eh
Virial Ratio	2.00336082
Dispersion correction	-0.030652707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15868	-5.14404	0.01464
y	13.53441	-11.99273	1.54168
z	-25.00728	25.58195	0.57467
μ [Debye]			4.18219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15791971	Eh
Final Single Point Energy	-1928.18857241
Nuclear Repulsion	3436.86516848	Eh
Dispersion correction	-0.030652707	Eh

Report data

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