Cypermethrin_CONF351_gas

Title:	Cypermethrin_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456689
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF351_gas
Cl	-3.104836	-3.831293	-0.473520
Cl	-3.115536	-6.613286	0.292266
O	-0.119743	-0.898962	-0.907373
O	-0.736030	-0.565370	1.217129
O	2.304560	4.303137	0.771696
N	-0.549211	0.871133	-3.680334
C	0.681183	-3.349809	1.593464
C	-0.802425	-3.516786	1.602552
C	-0.158245	-2.766177	0.465639
C	1.322804	-2.452771	2.622703
C	1.540995	-4.529116	1.204675
C	-1.429943	-4.835302	1.364583
C	-0.381248	-1.312694	0.349248
C	-2.416910	-5.058855	0.507063
C	-0.151461	0.500053	-1.124634
C	1.141476	1.166767	-0.709704
C	-0.375832	0.683521	-2.560678
C	1.097682	2.427121	-0.136788
C	2.358193	0.536259	-0.937598
C	2.283892	3.075321	0.189068
C	3.531073	1.179583	-0.578731
C	3.502928	2.449730	-0.025260
C	1.437490	5.274964	0.356672
C	1.092744	5.444046	-0.978927
C	0.949146	6.139441	1.325462
C	0.242714	6.479991	-1.333534
C	0.110045	7.178194	0.953703
C	-0.251783	7.350993	-0.373979
H	-1.332891	-2.884273	2.310613
H	-0.076947	-3.285255	-0.482129
H	2.238764	-2.005577	2.232614
H	1.592008	-3.041195	3.501489
H	0.672341	-1.646419	2.951805
H	1.749299	-5.155533	2.074236
H	2.498593	-4.189538	0.807787
H	1.072402	-5.157811	0.447210
H	-1.081010	-5.677904	1.950626
H	-0.991003	0.958839	-0.591634
H	0.144619	2.904632	0.056822
H	2.394777	-0.443690	-1.393960
H	4.483150	0.694895	-0.748089
H	4.418239	2.960509	0.242576
H	1.482590	4.780059	-1.739706
H	1.231949	5.996331	2.360035
H	-0.026445	6.608204	-2.373564
H	-0.267923	7.851694	1.711400
H	-0.912167	8.158365	-0.659247

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	C14	1.715137
Cl2	C14	1.717694
O3	C13	1.348575
O3	C15	1.416140
O4	C13	1.198992
O5	C20	1.359196
O5	C23	1.366932
N6	C17	1.148429
C7	C11	1.510364
C7	C10	1.508538
C7	C9	1.522253
C7	C8	1.493003
C8	C9	1.506968
C8	H29	1.087574
C8	C12	1.479491
C9	C13	1.475090
C9	H30	1.083658
C10	H33	1.087021
C10	H32	1.091320
C10	H31	1.091391
C11	H34	1.091753
C11	H36	1.090225
C11	H35	1.090792
C12	C14	1.326431
C12	H37	1.084057
C15	C17	1.465000
C15	H38	1.095173
C15	C16	1.512733
C16	C18	1.385151
C16	C19	1.389200
C18	C20	1.390482
C18	H39	1.083435
C19	H40	1.081621
C19	C21	1.385027
C20	C22	1.386849
C21	C22	1.385783
C21	H41	1.081691
C22	H42	1.081862
C23	C25	1.387211
C23	C24	1.389699
C24	H43	1.082425
C24	C26	1.386174
C25	H44	1.082035
C25	C27	1.386111
C26	H45	1.081918
C26	C28	1.387054
C27	C28	1.386910
C27	H46	1.081927
C28	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-2050.65900172	Eh
Nuclear Repulsion	2717.74847190	Eh
Electronic Energy	-4768.40747362	Eh
One Electron Energy	-8210.82989291	Eh
Two Electron Energy	3442.42241929	Eh
Potential Energy	-4095.19606793	Eh
Kinetic Energy	2044.53706621	Eh
Virial Ratio	2.00299429
Dispersion correction	-0.024272093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52127	-25.51693	1.00433
y	22.49856	-22.82728	-0.32872
z	11.47936	-10.21364	1.26572
μ [Debye]			4.19111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65900172	Eh
Final Single Point Energy	-2050.68327382
Nuclear Repulsion	2717.7484719	Eh
Dispersion correction	-0.024272093	Eh

Report data

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