Cyhalothrin_gamma_CONF239_gas

Title:	Cyhalothrin_gamma_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456174
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_CONF239_gas
Cl	-3.268439	4.188408	-1.587141
F	-4.085148	1.284114	0.851587
F	-5.398674	2.577567	-0.260364
F	-4.085909	3.404889	1.226930
O	2.031461	1.286290	-0.191922
O	0.093465	0.261046	0.252342
O	2.549667	-4.197355	0.737383
N	4.320626	2.477753	1.872269
C	-0.489468	0.809649	-2.758533
C	-1.099071	1.965097	-2.019896
C	0.348336	1.561821	-1.748332
C	-0.946022	-0.607157	-2.507886
C	-0.124820	1.058988	-4.203512
C	-2.153375	1.794729	-1.016297
C	0.760301	0.956609	-0.466168
C	-3.116311	2.675904	-0.770835
C	2.618063	0.710897	0.976162
C	-4.178578	2.480143	0.269496
C	3.282525	-0.604177	0.648360
C	3.571915	1.705770	1.469079
C	2.581847	-1.781296	0.890171
C	4.541757	-0.635938	0.067458
C	3.157684	-2.999323	0.551708
C	5.103815	-1.859493	-0.265013
C	4.422777	-3.038298	-0.025777
C	1.352054	-4.252967	1.403597
C	0.186352	-4.418564	0.673991
C	1.323312	-4.187231	2.788633
C	-1.023741	-4.528604	1.343280
C	0.107522	-4.292033	3.446564
C	-1.067088	-4.462399	2.727629
H	-1.171816	2.885203	-2.587380
H	1.087579	2.235446	-2.164772
H	-0.159610	-1.307090	-2.794341
H	-1.207146	-0.820015	-1.476105
H	-1.818662	-0.820519	-3.126813
H	-0.981477	0.869483	-4.851984
H	0.199817	2.085794	-4.375085
H	0.684786	0.397900	-4.516429
H	-2.156589	0.889996	-0.425678
H	1.858759	0.564039	1.749809
H	1.593642	-1.738182	1.328638
H	5.090387	0.279357	-0.113200
H	6.089010	-1.894931	-0.709957
H	4.861533	-3.994379	-0.279113
H	0.231670	-4.470770	-0.405913
H	2.244498	-4.063655	3.343635
H	-1.936129	-4.664716	0.778119
H	0.079806	-4.244372	4.526983
H	-2.012593	-4.547162	3.245839

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	1.725447
F2	C18	1.333433
F3	C18	1.333746
F4	C18	1.334325
O5	C15	1.341547
O5	C17	1.428145
O6	C15	1.201971
O7	C26	1.371572
O7	C23	1.356260
N8	C20	1.148516
C9	C10	1.500753
C9	C13	1.510994
C9	C12	1.509505
C9	C11	1.512675
C10	H32	1.083478
C10	C14	1.465535
C10	C11	1.526881
C11	C15	1.476462
C11	H33	1.083362
C12	H34	1.091058
C12	H35	1.085388
C12	H36	1.090915
C13	H38	1.090485
C13	H37	1.091004
C13	H39	1.091062
C14	C16	1.328144
C14	H40	1.080455
C16	C18	1.499674
C17	C19	1.509432
C17	H41	1.093910
C17	C20	1.463753
C19	C22	1.387127
C19	C21	1.391054
C21	H42	1.081971
C21	C23	1.389149
C22	H43	1.082311
C22	C24	1.386915
C23	C25	1.391211
C24	H44	1.081592
C24	C25	1.382255
C25	H45	1.082024
C26	C28	1.386893
C26	C27	1.385138
C27	C29	1.387221
C27	H46	1.082115
C28	H47	1.082535
C28	C30	1.386363
C29	H48	1.081843
C29	C31	1.386609
C30	H49	1.081825
C30	C31	1.387660
C31	H50	1.081530

Total SCF energy

	Value	Units
Total Energy	-1928.16487517	Eh
Nuclear Repulsion	3162.91081451	Eh
Electronic Energy	-5091.07568967	Eh
One Electron Energy	-8932.71486188	Eh
Two Electron Energy	3841.63917221	Eh
Potential Energy	-3849.83744600	Eh
Kinetic Energy	1921.67257083	Eh
Virial Ratio	2.00337847
Dispersion correction	-0.024996654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.71679	-28.64950	0.06729
y	-33.13299	31.64963	-1.48336
z	-12.26411	10.93696	-1.32715
μ [Debye]			5.06208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16487517	Eh
Final Single Point Energy	-1928.18987182
Nuclear Repulsion	3162.91081451	Eh
Dispersion correction	-0.024996654	Eh

Report data

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