Cypermethrin_beta_CONF89_gas

Title:	Cypermethrin_beta_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457148
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_beta_CONF89_gas
Cl	-1.217256	-0.744949	-2.300474
Cl	-3.292160	-2.140421	-3.752126
O	1.450571	-1.853665	0.379659
O	-0.059191	-0.834739	1.679594
O	1.193728	3.947360	0.189186
N	4.745967	-1.757603	0.094971
C	-1.805615	-3.389875	1.097212
C	-2.158474	-2.291638	0.155025
C	-0.706647	-2.693833	0.314376
C	-1.964177	-3.158017	2.579389
C	-2.077716	-4.815035	0.677685
C	-2.834412	-2.527275	-1.139421
C	0.215425	-1.697415	0.890935
C	-2.494913	-1.889941	-2.252961
C	2.375888	-0.807337	0.646682
C	2.068106	0.409454	-0.193766
C	3.696604	-1.355319	0.330841
C	1.792789	1.614956	0.432186
C	2.018564	0.298244	-1.576869
C	1.455244	2.723684	-0.335412
C	1.684761	1.411697	-2.331010
C	1.396928	2.620155	-1.719541
C	0.874995	4.084711	1.513079
C	1.629300	4.968039	2.268775
C	-0.200250	3.408409	2.075243
C	1.299963	5.181376	3.599163
C	-0.510952	3.621731	3.408802
C	0.234655	4.506609	4.175175
H	-2.400972	-1.341706	0.625451
H	-0.282486	-3.275706	-0.495302
H	-1.258141	-3.769324	3.143690
H	-2.969905	-3.445937	2.890079
H	-1.811346	-2.120501	2.864737
H	-3.103906	-5.097965	0.920182
H	-1.413541	-5.501882	1.203491
H	-1.933388	-4.971424	-0.391654
H	-3.660629	-3.226809	-1.185983
H	2.367672	-0.540613	1.708395
H	1.827886	1.679144	1.511887
H	2.237895	-0.643428	-2.063166
H	1.643111	1.338957	-3.409440
H	1.130189	3.489127	-2.306327
H	2.461187	5.487387	1.811527
H	-0.785564	2.718025	1.481206
H	1.885870	5.874627	4.187857
H	-1.345584	3.092527	3.848807
H	-0.016131	4.670831	5.214324

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	1.716296
Cl2	C14	1.716345
O3	C13	1.345884
O3	C15	1.422081
O4	C13	1.200669
O5	C23	1.368630
O5	C20	1.356826
N6	C17	1.148316
C7	C10	1.508558
C7	C9	1.518235
C7	C11	1.510339
C7	C8	1.489413
C8	C12	1.479191
C8	H29	1.087417
C8	C9	1.514911
C9	H30	1.083544
C9	C13	1.474953
C10	H32	1.091291
C10	H31	1.091155
C10	H33	1.086840
C11	H34	1.091751
C11	H36	1.090309
C11	H35	1.090577
C12	C14	1.327187
C12	H37	1.083582
C15	H38	1.094735
C15	C17	1.464353
C15	C16	1.510517
C16	C18	1.385947
C16	C19	1.388451
C18	C20	1.390115
C18	H39	1.082177
C19	H40	1.082283
C19	C21	1.385616
C20	C22	1.389220
C21	H41	1.081683
C21	C22	1.384598
C22	H42	1.081933
C23	C24	1.385756
C23	C25	1.389088
C24	H43	1.082051
C24	C26	1.387050
C25	H44	1.082637
C25	C27	1.385793
C26	C28	1.386355
C26	H45	1.081871
C27	H46	1.081791
C27	C28	1.387900
C28	H47	1.081524

Total SCF energy

	Value	Units
Total Energy	-2050.65911646	Eh
Nuclear Repulsion	2854.91977370	Eh
Electronic Energy	-4905.57889016	Eh
One Electron Energy	-8485.33061596	Eh
Two Electron Energy	3579.75172580	Eh
Potential Energy	-4095.20292966	Eh
Kinetic Energy	2044.54381320	Eh
Virial Ratio	2.00299104
Dispersion correction	-0.026347019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30495	-0.30559	-1.61054
y	-1.73690	1.59067	-0.14623
z	27.65468	-27.00514	0.64954
μ [Debye]			4.42967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65911646	Eh
Final Single Point Energy	-2050.68546348
Nuclear Repulsion	2854.9197737	Eh
Dispersion correction	-0.026347019	Eh

Report data

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