Cyhalothrin_gamma_CONF273_gas

Title:	Cyhalothrin_gamma_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456195
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_CONF273_gas
Cl	-3.006374	4.872980	-2.806008
F	-5.404124	3.225836	-1.963721
F	-4.762898	4.570388	-0.417569
F	-4.496965	2.448582	-0.171234
O	1.654947	1.592912	0.428317
O	-0.419512	0.785879	0.227208
O	1.063831	-3.959131	1.770142
N	3.704217	2.029975	2.977291
C	-0.058625	1.702887	-2.749404
C	-0.759733	2.847698	-2.075877
C	0.493573	2.250309	-1.450717
C	-0.697126	0.337697	-2.815917
C	0.749332	2.039966	-3.980895
C	-2.087319	2.723009	-1.462310
C	0.475763	1.461564	-0.202671
C	-3.099806	3.548248	-1.704191
C	1.849401	0.809250	1.599975
C	-4.449147	3.442788	-1.057282
C	2.275524	-0.597353	1.257455
C	2.889176	1.502951	2.363544
C	1.498322	-1.666979	1.665651
C	3.442345	-0.810486	0.531386
C	1.890634	-2.964798	1.357007
C	3.815075	-2.104699	0.217591
C	3.048191	-3.187929	0.623233
C	1.561376	-5.219320	1.967334
C	2.621731	-5.446373	2.835257
C	0.941329	-6.273382	1.316278
C	3.062485	-6.743592	3.041930
C	1.385304	-7.568601	1.540465
C	2.448455	-7.808220	2.396993
H	-0.575069	3.815575	-2.526999
H	1.377835	2.868371	-1.549707
H	-1.326466	0.277855	-3.704694
H	0.070739	-0.432460	-2.902308
H	-1.312646	0.090970	-1.956334
H	1.203112	3.029406	-3.917209
H	1.552142	1.315367	-4.125268
H	0.118158	2.022028	-4.870187
H	-2.256799	1.917688	-0.760520
H	0.939052	0.787458	2.207097
H	0.581240	-1.508213	2.218822
H	4.058867	0.023581	0.221784
H	4.719087	-2.281347	-0.349556
H	3.355526	-4.193260	0.367471
H	3.094498	-4.618546	3.348270
H	0.114577	-6.076891	0.646722
H	3.886928	-6.922328	3.719137
H	0.899215	-8.392708	1.035626
H	2.794185	-8.818789	2.566293

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	1.725585
F2	C18	1.334422
F3	C18	1.333849
F4	C18	1.332596
O5	C17	1.422927
O5	C15	1.343828
O6	C15	1.201193
O7	C26	1.369128
O7	C23	1.357565
N8	C20	1.148360
C9	C12	1.508592
C9	C13	1.510956
C9	C10	1.501927
C9	C11	1.513665
C10	H32	1.083696
C10	C14	1.467820
C10	C11	1.522654
C11	C15	1.476501
C11	H33	1.083383
C12	H34	1.090676
C12	H36	1.085644
C12	H35	1.090973
C13	H39	1.090662
C13	H38	1.091050
C13	H37	1.090396
C14	H40	1.081561
C14	C16	1.328403
C16	C18	1.500111
C17	C19	1.509117
C17	C20	1.464715
C17	H41	1.094444
C19	C22	1.390710
C19	C21	1.383751
C21	C23	1.390505
C21	H42	1.082702
C22	C24	1.382889
C22	H43	1.082414
C23	C25	1.388578
C24	C25	1.387820
C24	H44	1.081711
C25	H45	1.081924
C26	C27	1.388955
C26	C28	1.385417
C27	C29	1.385552
C27	H46	1.082584
C28	H47	1.081865
C28	C30	1.387431
C29	C31	1.387951
C29	H48	1.081787
C30	C31	1.386127
C30	H49	1.081803
C31	H50	1.081407

Total SCF energy

	Value	Units
Total Energy	-1928.16430648	Eh
Nuclear Repulsion	3046.22917560	Eh
Electronic Energy	-4974.39348208	Eh
One Electron Energy	-8699.31294004	Eh
Two Electron Energy	3724.91945796	Eh
Potential Energy	-3849.83820001	Eh
Kinetic Energy	1921.67389352	Eh
Virial Ratio	2.00337748
Dispersion correction	-0.024157297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.32268	-38.35244	0.97024
y	-41.77842	40.09930	-1.67912
z	-3.04332	1.72853	-1.31479
μ [Debye]			5.95534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16430648	Eh
Final Single Point Energy	-1928.18846378
Nuclear Repulsion	3046.2291756	Eh
Dispersion correction	-0.024157297	Eh

Report data

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