Cyhalothrin_gamma_CONF42_gas

Title:	Cyhalothrin_gamma_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456256
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_CONF42_gas
Cl	-3.063625	0.210807	-0.288365
F	-0.619425	0.284259	-3.305381
F	-2.661792	-0.387799	-3.201581
F	-1.153784	-1.373743	-2.034663
O	1.238696	1.702258	0.271883
O	1.184375	2.032746	2.488580
O	0.822998	-3.686367	0.461705
N	4.356240	2.333813	-0.713616
C	-0.667916	4.102888	0.149408
C	-1.429916	2.830539	-0.048021
C	-0.520386	2.989466	1.166299
C	0.465935	4.495340	-0.767584
C	-1.465822	5.296180	0.623989
C	-1.145736	1.886764	-1.140981
C	0.712684	2.208304	1.401139
C	-1.813726	0.759097	-1.344306
C	2.432262	0.927241	0.360272
C	-1.557871	-0.182271	-2.481687
C	2.205553	-0.388788	-0.336926
C	3.511607	1.713799	-0.242711
C	1.635844	-1.415745	0.406443
C	2.498212	-0.569997	-1.679628
C	1.354701	-2.630348	-0.203490
C	2.229145	-1.795223	-2.272552
C	1.657926	-2.823123	-1.546518
C	0.070030	-3.463805	1.584431
C	-1.066563	-2.667244	1.535344
C	0.448914	-4.090395	2.760130
C	-1.821662	-2.496737	2.683982
C	-0.324005	-3.921521	3.900130
C	-1.455551	-3.121200	3.868627
H	-2.479951	2.867918	0.223636
H	-1.040068	3.155861	2.102281
H	1.048755	3.663660	-1.152519
H	0.070424	5.046355	-1.622294
H	1.157895	5.157007	-0.245218
H	-0.830771	5.995900	1.168869
H	-1.898770	5.827833	-0.224730
H	-2.283420	5.006526	1.285046
H	-0.371181	2.137528	-1.852481
H	2.689876	0.758391	1.409619
H	1.416298	-1.263810	1.456665
H	2.945315	0.225003	-2.261942
H	2.458988	-1.946384	-3.318455
H	1.439317	-3.776327	-2.009104
H	-1.359902	-2.188082	0.610390
H	1.336904	-4.708520	2.776125
H	-2.705215	-1.873451	2.647269
H	-0.031863	-4.412961	4.818608
H	-2.051540	-2.987157	4.761093

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	1.725654
F2	C18	1.332968
F3	C18	1.333841
F4	C18	1.335186
O5	C17	1.425855
O5	C15	1.344615
O6	C15	1.198266
O7	C26	1.370040
O7	C23	1.356602
N8	C20	1.148727
C9	C10	1.496160
C9	C11	1.515104
C9	C13	1.511895
C9	C12	1.510136
C10	H32	1.085250
C10	C14	1.471744
C10	C11	1.525476
C11	H33	1.083429
C11	C15	1.478454
C12	H34	1.086069
C12	H35	1.091135
C12	H36	1.090632
C13	H39	1.090579
C13	H37	1.090776
C13	H38	1.091065
C14	H40	1.081226
C14	C16	1.326343
C16	C18	1.498423
C17	C20	1.465349
C17	H41	1.093620
C17	C19	1.506458
C19	C22	1.386122
C19	C21	1.389894
C21	C23	1.387919
C21	H42	1.083629
C22	H43	1.082135
C22	C24	1.387492
C23	C25	1.390263
C24	H44	1.081476
C24	C25	1.382026
C25	H45	1.081838
C26	C28	1.385076
C26	C27	1.388799
C27	H46	1.082212
C27	C29	1.385141
C28	H47	1.082063
C28	C30	1.387632
C29	H48	1.081896
C29	C31	1.388299
C30	C31	1.386327
C30	H49	1.081879
C31	H50	1.081511

Total SCF energy

	Value	Units
Total Energy	-1928.15943129	Eh
Nuclear Repulsion	3421.02641369	Eh
Electronic Energy	-5349.18584498	Eh
One Electron Energy	-9448.89546571	Eh
Two Electron Energy	4099.70962073	Eh
Potential Energy	-3849.84369083	Eh
Kinetic Energy	1921.68425954	Eh
Virial Ratio	2.00336953
Dispersion correction	-0.030884869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10669	-9.29895	-1.19226
y	16.71070	-16.23822	0.47247
z	18.86583	-18.55812	0.30770
μ [Debye]			3.35227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15943129	Eh
Final Single Point Energy	-1928.19031616
Nuclear Repulsion	3421.02641369	Eh
Dispersion correction	-0.030884869	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License