Cyhalothrin_gamma_CONF240_gas

Title:	Cyhalothrin_gamma_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456176
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_CONF240_gas
Cl	-4.193688	3.085947	-2.536658
F	-0.675879	4.564266	-3.233102
F	-2.613035	5.498259	-3.325239
F	-2.149737	3.864038	-4.639130
O	0.184495	-0.961814	-0.580355
O	0.768577	1.168043	-0.925495
O	3.308056	-3.308643	3.085753
N	1.098734	-3.756731	-2.095780
C	-1.662708	1.785844	0.938134
C	-2.216829	1.823619	-0.456710
C	-1.381094	0.631100	0.003378
C	-0.575375	2.739016	1.370809
C	-2.652716	1.489522	2.040587
C	-1.734618	2.769292	-1.466867
C	-0.037770	0.361371	-0.547228
C	-2.497845	3.358985	-2.380217
C	1.460621	-1.388596	-1.053316
C	-1.977207	4.328146	-3.400139
C	2.476861	-1.414533	0.060969
C	1.244240	-2.717041	-1.629879
C	2.381270	-2.380418	1.057136
C	3.476800	-0.455674	0.098502
C	3.301705	-2.381314	2.095064
C	4.397599	-0.474752	1.136613
C	4.313208	-1.426293	2.135177
C	2.164126	-3.996607	3.389889
C	1.012860	-3.331223	3.790805
C	2.201972	-5.380392	3.340624
C	-0.108845	-4.067120	4.137501
C	1.075368	-6.105804	3.700033
C	-0.083290	-5.454135	4.093240
H	-3.270364	1.584387	-0.538571
H	-1.955662	-0.268197	0.190036
H	0.159373	2.962002	0.603808
H	-1.025045	3.680606	1.688560
H	-0.037001	2.326381	2.225215
H	-2.150641	1.042843	2.900275
H	-3.136886	2.407728	2.376185
H	-3.434748	0.801667	1.717747
H	-0.681794	3.012493	-1.476322
H	1.809950	-0.731059	-1.854979
H	1.607023	-3.137079	1.010059
H	3.534629	0.302517	-0.670507
H	5.185072	0.265823	1.171237
H	5.028016	-1.444591	2.947255
H	0.996023	-2.249648	3.836160
H	3.108918	-5.880262	3.027231
H	-1.006663	-3.551539	4.451728
H	1.104783	-7.186557	3.664013
H	-0.961043	-6.022933	4.368104

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	1.724792
F2	C18	1.333082
F3	C18	1.333811
F4	C18	1.334264
O5	C17	1.426300
O5	C15	1.342132
O6	C15	1.201666
O7	C26	1.369076
O7	C23	1.356998
N8	C20	1.148560
C9	C10	1.501355
C9	C13	1.511068
C9	C11	1.512121
C9	C12	1.509317
C10	C14	1.465347
C10	H32	1.083452
C10	C11	1.527166
C11	C15	1.476631
C11	H33	1.083377
C12	H34	1.085296
C12	H35	1.090761
C12	H36	1.090928
C13	H37	1.091176
C13	H39	1.090387
C13	H38	1.090939
C14	H40	1.080590
C14	C16	1.328330
C16	C18	1.500193
C17	C19	1.508326
C17	H41	1.094097
C17	C20	1.464244
C19	C22	1.385892
C19	C21	1.390834
C21	C23	1.387262
C21	H42	1.083610
C22	C24	1.387771
C22	H43	1.081468
C23	C25	1.391694
C24	H44	1.081556
C24	C25	1.381913
C25	H45	1.082015
C26	C28	1.385179
C26	C27	1.388842
C27	H46	1.082656
C27	C29	1.385628
C28	C30	1.387312
C28	H47	1.081959
C29	C31	1.387956
C29	H48	1.081961
C30	H49	1.081753
C30	C31	1.386280
C31	H50	1.081449

Total SCF energy

	Value	Units
Total Energy	-1928.16468879	Eh
Nuclear Repulsion	3107.61451798	Eh
Electronic Energy	-5035.77920677	Eh
One Electron Energy	-8822.01832332	Eh
Two Electron Energy	3786.23911654	Eh
Potential Energy	-3849.83953832	Eh
Kinetic Energy	1921.67484953	Eh
Virial Ratio	2.00337718
Dispersion correction	-0.024536676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.95571	-15.01954	-0.06384
y	-28.42156	28.54389	0.12233
z	43.63026	-41.52102	2.10923
μ [Debye]			5.37271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16468879	Eh
Final Single Point Energy	-1928.18922547
Nuclear Repulsion	3107.61451798	Eh
Dispersion correction	-0.024536676	Eh

Report data

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