Cyhalothrin_gamma_CONF13_gas

Title:	Cyhalothrin_gamma_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456103
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_CONF13_gas
Cl	-3.246660	-0.035603	-0.550930
F	-0.365547	0.181709	-3.140827
F	-2.464627	-0.139112	-3.497782
F	-1.355063	-1.538294	-2.302411
O	1.471049	1.816617	0.255642
O	1.378546	1.639836	2.486725
O	1.030774	-3.460009	0.875438
N	4.293105	2.489630	-1.310381
C	-0.847251	3.772909	0.446206
C	-1.440659	2.410473	0.239675
C	-0.435714	2.650796	1.369931
C	0.095265	4.387260	-0.561151
C	-1.758449	4.803851	1.073447
C	-1.123337	1.587187	-0.930703
C	0.887105	1.994089	1.452097
C	-1.832919	0.547156	-1.351554
C	2.690016	1.075340	0.189887
C	-1.499094	-0.241113	-2.581975
C	2.404130	-0.301630	-0.357124
C	3.591588	1.860828	-0.653855
C	1.884416	-1.243280	0.523298
C	2.577916	-0.616018	-1.697075
C	1.524766	-2.497951	0.052132
C	2.235269	-1.881340	-2.149945
C	1.702633	-2.821775	-1.286483
C	0.125603	-3.099546	1.837819
C	-0.972742	-2.305517	1.533663
C	0.312272	-3.591258	3.119767
C	-1.881856	-1.997638	2.532336
C	-0.612822	-3.284612	4.106970
C	-1.706930	-2.482488	3.821055
H	-2.450761	2.277848	0.610106
H	-0.886222	2.682627	2.354676
H	0.765052	3.689790	-1.053481
H	-0.484508	4.891984	-1.335356
H	0.717890	5.139797	-0.075784
H	-1.177433	5.565410	1.595422
H	-2.354017	5.303061	0.307814
H	-2.447586	4.361181	1.793203
H	-0.261052	1.850847	-1.524518
H	3.137650	1.001355	1.185124
H	1.756644	-0.999122	1.571440
H	2.982570	0.110883	-2.389072
H	2.369809	-2.131170	-3.193457
H	1.419989	-3.804515	-1.639524
H	-1.125535	-1.942089	0.525735
H	1.171958	-4.211763	3.335786
H	-2.736351	-1.379052	2.292698
H	-0.468493	-3.668864	5.107982
H	-2.421920	-2.240882	4.595726

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	1.726056
F2	C18	1.332675
F3	C18	1.334676
F4	C18	1.334758
O5	C17	1.428179
O5	C15	1.343127
O6	C15	1.198943
O7	C26	1.369469
O7	C23	1.359197
N8	C20	1.148279
C9	C10	1.500340
C9	C11	1.510552
C9	C13	1.512136
C9	C12	1.510143
C10	H32	1.084027
C10	C14	1.465700
C10	C11	1.531388
C11	H33	1.083371
C11	C15	1.479143
C12	H36	1.090667
C12	H34	1.085112
C12	H35	1.090998
C13	H37	1.090876
C13	H39	1.090374
C13	H38	1.090920
C14	H40	1.079661
C14	C16	1.327511
C16	C18	1.498914
C17	C19	1.508973
C17	H41	1.093776
C17	C20	1.463463
C19	C21	1.389946
C19	C22	1.387267
C21	H42	1.083762
C21	C23	1.387640
C22	C24	1.386917
C22	H43	1.082123
C23	C25	1.388664
C24	H44	1.081403
C24	C25	1.383360
C25	H45	1.081806
C26	C28	1.385647
C26	C27	1.389012
C27	H46	1.082287
C27	C29	1.385145
C28	H47	1.082012
C28	C30	1.387228
C29	H48	1.081775
C29	C31	1.387975
C30	C31	1.386442
C30	H49	1.081899
C31	H50	1.081526

Total SCF energy

	Value	Units
Total Energy	-1928.15961064	Eh
Nuclear Repulsion	3441.04579333	Eh
Electronic Energy	-5369.20540397	Eh
One Electron Energy	-9488.78611035	Eh
Two Electron Energy	4119.58070638	Eh
Potential Energy	-3849.84585345	Eh
Kinetic Energy	1921.68624282	Eh
Virial Ratio	2.00336859
Dispersion correction	-0.031647687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.09492	-7.20709	-1.11218
y	16.72710	-16.19239	0.53471
z	22.47374	-21.84652	0.62722
μ [Debye]			3.51858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15961064	Eh
Final Single Point Energy	-1928.19125832
Nuclear Repulsion	3441.04579333	Eh
Dispersion correction	-0.031647687	Eh

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