Cyhalothrin_gamma_CONF210_gas

Title:	Cyhalothrin_gamma_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456154
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_CONF210_gas
Cl	-3.229899	4.511479	-1.170513
F	-4.678015	2.631513	0.729945
F	-4.332459	0.863739	-0.452433
F	-5.432787	2.518954	-1.279166
O	1.779611	1.524484	0.540359
O	0.009290	0.280257	-0.020082
O	2.503562	-4.094729	0.242762
N	3.393909	1.967942	3.392405
C	0.132951	1.871232	-2.700796
C	-0.794437	2.656333	-1.821157
C	0.577397	2.231470	-1.301052
C	-0.179123	0.446831	-3.090863
C	0.807641	2.644448	-3.809830
C	-2.038475	2.091366	-1.293842
C	0.715842	1.230110	-0.224752
C	-3.127087	2.797121	-1.010811
C	2.087240	0.606034	1.586659
C	-4.400348	2.194424	-0.499458
C	2.903535	-0.552039	1.068046
C	2.820084	1.381176	2.589237
C	2.305058	-1.796666	0.941890
C	4.220267	-0.356898	0.669053
C	3.037438	-2.859117	0.424811
C	4.933845	-1.420129	0.142086
C	4.352358	-2.672005	0.022130
C	1.538571	-4.546799	1.101769
C	0.380857	-5.075717	0.554773
C	1.728735	-4.526689	2.477672
C	-0.594533	-5.592645	1.394834
C	0.741605	-5.036232	3.305826
C	-0.421886	-5.570259	2.770195
H	-0.844188	3.717597	-2.033280
H	1.296672	3.038681	-1.232989
H	-0.852259	0.445197	-3.949421
H	0.736820	-0.065173	-3.388785
H	-0.636577	-0.145628	-2.304918
H	0.172994	2.668111	-4.696904
H	1.015358	3.676364	-3.525023
H	1.753973	2.178013	-4.086957
H	-2.089413	1.024090	-1.132797
H	1.169724	0.237378	2.055437
H	1.270364	-1.932259	1.229653
H	4.690145	0.612547	0.775706
H	5.960472	-1.278345	-0.167389
H	4.909786	-3.507171	-0.380845
H	0.251736	-5.083996	-0.519419
H	2.640546	-4.121908	2.898347
H	-1.497880	-6.007969	0.968363
H	0.888385	-5.021108	4.377614
H	-1.187369	-5.969111	3.421675

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	1.724847
F2	C18	1.334008
F3	C18	1.333245
F4	C18	1.333865
O5	C17	1.425808
O5	C15	1.343002
O6	C15	1.201385
O7	C23	1.358272
O7	C26	1.368747
N8	C20	1.148324
C9	C11	1.512146
C9	C10	1.500066
C9	C12	1.509457
C9	C13	1.510969
C10	H32	1.083399
C10	C14	1.464541
C10	C11	1.527399
C11	C15	1.476587
C11	H33	1.083318
C12	H35	1.090806
C12	H34	1.090980
C12	H36	1.085349
C13	H38	1.090464
C13	H39	1.090828
C13	H37	1.090980
C14	H40	1.080559
C14	C16	1.327883
C16	C18	1.498639
C17	C19	1.508784
C17	C20	1.463922
C17	H41	1.094301
C19	C22	1.389625
C19	C21	1.386790
C21	H42	1.082490
C21	C23	1.390163
C22	H43	1.082582
C22	C24	1.384683
C23	C25	1.387868
C24	H44	1.081592
C24	C25	1.385536
C25	H45	1.081951
C26	C28	1.389128
C26	C27	1.385374
C27	C29	1.387192
C27	H46	1.081956
C28	C30	1.385604
C28	H47	1.082689
C29	C31	1.386335
C29	H48	1.081854
C30	H49	1.081898
C30	C31	1.387731
C31	H50	1.081422

Total SCF energy

	Value	Units
Total Energy	-1928.16454600	Eh
Nuclear Repulsion	3128.69630180	Eh
Electronic Energy	-5056.86084780	Eh
One Electron Energy	-8864.31603693	Eh
Two Electron Energy	3807.45518913	Eh
Potential Energy	-3849.85413978	Eh
Kinetic Energy	1921.68959378	Eh
Virial Ratio	2.00336941
Dispersion correction	-0.024477703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.98680	-35.29096	0.69583
y	-26.56125	25.72638	-0.83486
z	-9.26563	7.81863	-1.44700
μ [Debye]			4.59986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.164546	Eh
Final Single Point Energy	-1928.1890237
Nuclear Repulsion	3128.6963018	Eh
Dispersion correction	-0.024477703	Eh

Report data

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