Cyhalothrin_CONF87_gas

Title:	Cyhalothrin_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455830
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_CONF87_gas
Cl	1.726263	0.149007	-0.528667
F	4.659265	-0.315212	-0.067748
F	4.421854	-1.767221	1.504175
F	3.687541	0.243502	1.762514
O	-2.214413	-2.241454	-0.243428
O	-2.394957	-2.484464	1.970558
O	-0.516514	2.443259	-0.935277
N	-4.339385	-1.481268	-2.659834
C	0.158759	-4.156702	-0.134609
C	0.635994	-2.737818	-0.060234
C	-0.418007	-3.243750	0.921328
C	-0.637173	-4.576593	-1.348585
C	1.032552	-5.271485	0.393495
C	1.948437	-2.342965	0.460990
C	-1.766689	-2.637159	0.962123
C	2.498941	-1.143349	0.308911
C	-3.353075	-1.388048	-0.242692
C	3.828139	-0.747675	0.879196
C	-2.958456	0.018241	0.135914
C	-3.893980	-1.449773	-1.601739
C	-1.947010	0.646315	-0.573371
C	-3.564005	0.651552	1.210956
C	-1.527430	1.915847	-0.200669
C	-3.149044	1.924983	1.563468
C	-2.132196	2.564257	0.871133
C	-0.079249	3.714952	-0.662691
C	-0.708687	4.796268	-1.259482
C	1.010610	3.894034	0.174292
C	-0.234066	6.075867	-1.014133
C	1.477588	5.178849	0.410299
C	0.856904	6.270319	-0.179183
H	0.244785	-2.088944	-0.834346
H	-0.065983	-3.440809	1.927318
H	-1.360032	-5.350512	-1.086482
H	-1.175992	-3.759658	-1.819138
H	0.038490	-4.996686	-2.095074
H	1.545065	-5.017142	1.320950
H	0.426284	-6.154631	0.598260
H	1.787762	-5.550351	-0.342853
H	2.510965	-3.076373	1.024844
H	-4.119114	-1.760929	0.444237
H	-1.471293	0.162920	-1.418097
H	-4.337430	0.150400	1.777378
H	-3.611522	2.428165	2.401755
H	-1.815843	3.553515	1.172563
H	-1.554423	4.633314	-1.915006
H	1.491804	3.035396	0.624729
H	-0.717827	6.923372	-1.481103
H	2.331664	5.324392	1.058022
H	1.225586	7.269951	0.006907

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	1.723007
F2	C18	1.332103
F3	C18	1.335129
F4	C18	1.335084
O5	C17	1.422973
O5	C15	1.345508
O6	C15	1.197906
O7	C23	1.356379
O7	C26	1.372118
N8	C20	1.148452
C9	C10	1.498838
C9	C13	1.511671
C9	C11	1.510345
C9	C12	1.511143
C10	C14	1.466319
C10	H32	1.083204
C10	C11	1.526548
C11	C15	1.479378
C11	H33	1.083868
C12	H34	1.090951
C12	H35	1.085877
C12	H36	1.090983
C13	H39	1.091016
C13	H37	1.089740
C13	H38	1.090613
C14	C16	1.328631
C14	H40	1.082708
C16	C18	1.499517
C17	C19	1.508879
C17	H41	1.094407
C17	C20	1.464034
C19	C22	1.386899
C19	C21	1.385852
C21	C23	1.388044
C21	H42	1.083300
C22	H43	1.081746
C22	C24	1.384949
C23	C25	1.391020
C24	C25	1.386355
C24	H44	1.081574
C25	H45	1.081467
C26	C28	1.385786
C26	C27	1.386216
C27	C29	1.386663
C27	H46	1.082375
C28	C30	1.387270
C28	H47	1.082451
C29	C31	1.387504
C29	H48	1.081827
C30	H49	1.081746
C30	C31	1.387099
C31	H50	1.081582

Total SCF energy

	Value	Units
Total Energy	-1928.16165550	Eh
Nuclear Repulsion	3281.40319242	Eh
Electronic Energy	-5209.56484792	Eh
One Electron Energy	-9169.75710284	Eh
Two Electron Energy	3960.19225492	Eh
Potential Energy	-3849.84310257	Eh
Kinetic Energy	1921.68144706	Eh
Virial Ratio	2.00337216
Dispersion correction	-0.027918757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.25226	22.67120	0.41894
y	-5.80215	5.73312	-0.06903
z	-1.92477	2.72167	0.79690
μ [Debye]			2.29512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1616555	Eh
Final Single Point Energy	-1928.18957426
Nuclear Repulsion	3281.40319242	Eh
Dispersion correction	-0.027918757	Eh

Report data

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