Cyhalothrin_CONF154_gas

Title:	Cyhalothrin_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455727
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_CONF154_gas
Cl	2.616039	-4.880026	-1.725309
F	5.577635	-2.539633	-0.824889
F	5.141418	-3.496360	-2.705022
F	5.501748	-4.688233	-0.955806
O	-0.777965	0.277313	-0.843515
O	-1.345220	-1.887044	-0.717648
O	-3.572769	3.553100	2.339955
N	-1.801330	2.652721	-2.910415
C	1.023224	-1.944025	1.330046
C	1.474945	-2.511918	0.013960
C	0.798495	-1.155028	0.058894
C	-0.124656	-2.631724	2.027875
C	2.032365	-1.368737	2.296291
C	2.891594	-2.581226	-0.349250
C	-0.547863	-1.008892	-0.533622
C	3.469111	-3.538064	-1.066057
C	-2.084345	0.605718	-1.311997
C	4.933177	-3.563447	-1.390108
C	-2.997274	0.927181	-0.154697
C	-1.911245	1.752164	-2.206182
C	-2.838869	2.129447	0.527053
C	-3.943630	0.000836	0.252548
C	-3.652769	2.410374	1.614237
C	-4.743799	0.289463	1.350483
C	-4.606911	1.484518	2.029493
C	-2.802418	4.593752	1.887725
C	-1.660859	4.926155	2.598318
C	-3.181887	5.320915	0.768042
C	-0.892371	6.005033	2.185052
C	-2.400309	6.389727	0.358560
C	-1.255304	6.734771	1.063378
H	0.851766	-3.309627	-0.373399
H	1.436443	-0.287396	-0.064546
H	-0.694562	-1.919752	2.627274
H	-0.812264	-3.118525	1.341952
H	0.267676	-3.393700	2.703051
H	2.814590	-0.785206	1.812265
H	1.532455	-0.706367	3.003959
H	2.514177	-2.163603	2.867476
H	3.533278	-1.782755	0.000636
H	-2.500659	-0.219139	-1.897666
H	-2.091913	2.842250	0.199949
H	-4.050146	-0.938920	-0.272070
H	-5.486326	-0.425921	1.677414
H	-5.234353	1.715196	2.880304
H	-1.385131	4.348428	3.470711
H	-4.077133	5.052329	0.221828
H	-0.002581	6.270211	2.740438
H	-2.689986	6.955094	-0.516936
H	-0.650617	7.570715	0.739114

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	1.721397
F2	C18	1.335288
F3	C18	1.332991
F4	C18	1.333055
O5	C15	1.342872
O5	C17	1.426168
O6	C15	1.200331
O7	C23	1.356057
O7	C26	1.371462
N8	C20	1.148490
C9	C13	1.510944
C9	C11	1.512894
C9	C10	1.502876
C9	C12	1.509147
C10	H32	1.083854
C10	C14	1.464110
C10	C11	1.516824
C11	H33	1.083974
C11	C15	1.478212
C12	H35	1.086402
C12	H36	1.091052
C12	H34	1.091319
C13	H38	1.090614
C13	H37	1.089342
C13	H39	1.090966
C14	C16	1.327734
C14	H40	1.082467
C16	C18	1.499714
C17	C20	1.464196
C17	H41	1.093945
C17	C19	1.508682
C19	C22	1.385479
C19	C21	1.391157
C21	C23	1.386839
C21	H42	1.083064
C22	C24	1.388898
C22	H43	1.081532
C23	C25	1.392851
C24	C25	1.381285
C24	H44	1.081667
C25	H45	1.082024
C26	C27	1.385132
C26	C28	1.387967
C27	C29	1.387566
C27	H46	1.082065
C28	C30	1.385965
C28	H47	1.082568
C29	C31	1.386503
C29	H48	1.081896
C30	C31	1.388114
C30	H49	1.081687
C31	H50	1.081479

Total SCF energy

	Value	Units
Total Energy	-1928.16629357	Eh
Nuclear Repulsion	3069.47498420	Eh
Electronic Energy	-4997.64127777	Eh
One Electron Energy	-8745.79905173	Eh
Two Electron Energy	3748.15777395	Eh
Potential Energy	-3849.84625109	Eh
Kinetic Energy	1921.67995752	Eh
Virial Ratio	2.00337535
Dispersion correction	-0.024444503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.05607	33.56145	-0.49462
y	31.66615	-31.37148	0.29467
z	27.92200	-26.17817	1.74384
μ [Debye]			4.66781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16629357	Eh
Final Single Point Energy	-1928.19073808
Nuclear Repulsion	3069.4749842	Eh
Dispersion correction	-0.024444503	Eh

Report data

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