Cyhalothrin_gamma_CONF164_gas

Title:	Cyhalothrin_gamma_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456128
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_CONF164_gas
Cl	-2.828004	4.259603	0.743195
F	-5.358570	2.740981	0.487833
F	-4.088437	1.671794	1.847860
F	-4.494463	0.861628	-0.107801
O	1.776449	1.756547	0.507859
O	-0.058770	0.558647	0.055949
O	2.294253	-3.880128	-0.400714
N	3.962692	1.789001	2.998149
C	-0.174913	2.375338	-2.476018
C	-1.103296	2.958285	-1.461340
C	0.333594	2.635364	-1.070816
C	-0.360364	0.968169	-2.989335
C	0.352742	3.319957	-3.530809
C	-2.245155	2.218517	-0.898836
C	0.618135	1.532162	-0.134053
C	-3.064969	2.714439	0.019368
C	2.247026	0.708603	1.351446
C	-4.259657	1.989782	0.564062
C	2.888177	-0.390792	0.539726
C	3.205997	1.332218	2.265284
C	2.272669	-1.631443	0.480988
C	4.051292	-0.141282	-0.176982
C	2.823045	-2.633472	-0.309421
C	4.596091	-1.151349	-0.952459
C	3.986226	-2.392606	-1.029095
C	0.967133	-4.084996	-0.133789
C	-0.024144	-3.350861	-0.772698
C	0.637766	-5.088625	0.762801
C	-1.353859	-3.626252	-0.498008
C	-0.697696	-5.362509	1.018912
C	-1.696964	-4.630530	0.396223
H	-1.276927	4.026380	-1.541672
H	0.989123	3.490617	-0.958987
H	-1.073711	0.970365	-3.815105
H	0.585433	0.583678	-3.373878
H	-0.713718	0.265042	-2.240470
H	-0.331858	3.366314	-4.379131
H	0.475382	4.334243	-3.149660
H	1.322185	2.984760	-3.902110
H	-2.455877	1.226870	-1.274507
H	1.427480	0.301994	1.952223
H	1.361920	-1.805683	1.038671
H	4.535112	0.825717	-0.124310
H	5.505272	-0.971031	-1.509988
H	4.407574	-3.181325	-1.638229
H	0.238372	-2.567182	-1.471902
H	1.424437	-5.650330	1.249090
H	-2.126839	-3.050076	-0.988750
H	-0.954745	-6.148004	1.716957
H	-2.736971	-4.840581	0.605278

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	1.722675
F2	C18	1.333312
F3	C18	1.333630
F4	C18	1.333891
O5	C17	1.425226
O5	C15	1.343165
O6	C15	1.200847
O7	C26	1.369112
O7	C23	1.357242
N8	C20	1.148185
C9	C13	1.511062
C9	C11	1.516834
C9	C10	1.493752
C9	C12	1.509308
C10	C14	1.472246
C10	H32	1.085093
C10	C11	1.523627
C11	C15	1.474972
C11	H33	1.083366
C12	H34	1.091222
C12	H36	1.086299
C12	H35	1.090981
C13	H38	1.090455
C13	H39	1.090890
C13	H37	1.091090
C14	C16	1.327077
C14	H40	1.081155
C16	C18	1.499700
C17	C20	1.464111
C17	H41	1.094495
C17	C19	1.509514
C19	C22	1.388799
C19	C21	1.386187
C21	H42	1.082051
C21	C23	1.389864
C22	H43	1.082563
C22	C24	1.385065
C23	C25	1.388862
C24	H44	1.081648
C24	C25	1.385109
C25	H45	1.081969
C26	C28	1.385506
C26	C27	1.389168
C27	H46	1.082568
C27	C29	1.385437
C28	H47	1.082054
C28	C30	1.387106
C29	H48	1.081806
C29	C31	1.387784
C30	H49	1.081824
C30	C31	1.386388
C31	H50	1.081406

Total SCF energy

	Value	Units
Total Energy	-1928.16268879	Eh
Nuclear Repulsion	3219.24762820	Eh
Electronic Energy	-5147.41031699	Eh
One Electron Energy	-9045.38999020	Eh
Two Electron Energy	3897.97967321	Eh
Potential Energy	-3849.84351332	Eh
Kinetic Energy	1921.68082454	Eh
Virial Ratio	2.00337302
Dispersion correction	-0.026264171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77659	-28.74441	0.03219
y	-19.28791	18.95569	-0.33222
z	-24.78939	22.78982	-1.99957
μ [Debye]			5.15283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16268879	Eh
Final Single Point Energy	-1928.18895296
Nuclear Repulsion	3219.2476282	Eh
Dispersion correction	-0.026264171	Eh

Report data

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