Cypermethrin_CONF191_gas

Title:	Cypermethrin_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456647
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_CONF191_gas
Cl	-0.550398	-2.170522	3.697579
Cl	-3.295307	-3.006849	3.978169
O	1.082955	-1.433402	-0.512478
O	-0.430637	-0.564971	-1.909218
O	0.821942	4.447020	-0.648259
N	4.313565	-1.095721	0.029362
C	-0.735210	-3.931052	-0.527453
C	-0.840433	-3.128852	0.733487
C	-1.042385	-2.450139	-0.612373
C	0.620800	-4.474935	-0.909578
C	-1.863466	-4.850285	-0.933277
C	-1.968680	-3.228830	1.666971
C	-0.129121	-1.392940	-1.096963
C	-1.936203	-2.851100	2.939270
C	1.945205	-0.334565	-0.769178
C	1.496442	0.903161	-0.028515
C	3.268460	-0.769683	-0.317362
C	1.375477	2.097710	-0.718810
C	1.194814	0.829885	1.325032
C	0.940012	3.234846	-0.048936
C	0.769114	1.972019	1.982641
C	0.635134	3.172037	1.304097
C	0.557129	4.540440	-1.986755
C	-0.450229	3.799387	-2.592350
C	1.298923	5.454352	-2.718598
C	-0.702922	3.977927	-3.943085
C	1.026493	5.631358	-4.066479
C	0.030290	4.891978	-4.685521
H	0.111268	-2.912843	1.202555
H	-2.066149	-2.222271	-0.886401
H	0.740925	-5.476357	-0.493625
H	1.447621	-3.871089	-0.545204
H	0.713330	-4.555958	-1.993883
H	-1.799644	-5.798017	-0.396585
H	-1.804988	-5.067608	-2.000289
H	-2.850651	-4.427986	-0.748633
H	-2.907504	-3.630031	1.306122
H	2.002468	-0.126800	-1.842693
H	1.604474	2.136141	-1.776270
H	1.280428	-0.105603	1.862574
H	0.527048	1.926284	3.035791
H	0.293989	4.063134	1.814070
H	-1.029776	3.085621	-2.021327
H	2.076955	6.024834	-2.228677
H	-1.484557	3.397443	-4.414727
H	1.603129	6.348318	-4.635151
H	-0.175861	5.028207	-5.738253

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	1.720080
Cl2	C14	1.717770
O3	C15	1.420145
O3	C13	1.346250
O4	C13	1.198417
O5	C20	1.357385
O5	C23	1.367635
N6	C17	1.148374
C7	C9	1.514817
C7	C8	1.498188
C7	C11	1.510842
C7	C10	1.510163
C8	C9	1.520781
C8	C12	1.467763
C8	H29	1.082783
C9	H30	1.084024
C9	C13	1.478698
C10	H32	1.086753
C10	H33	1.091258
C10	H31	1.091005
C11	H35	1.090488
C11	H36	1.089479
C11	H34	1.091012
C12	C14	1.327584
C12	H37	1.082850
C15	C16	1.510608
C15	H38	1.094934
C15	C17	1.464401
C16	C18	1.384950
C16	C19	1.388682
C18	H39	1.082653
C18	C20	1.389762
C19	H40	1.082321
C19	C21	1.384969
C20	C22	1.388378
C21	H41	1.081579
C21	C22	1.385069
C22	H42	1.081899
C23	C25	1.386033
C23	C24	1.389487
C24	H43	1.082314
C24	C26	1.385718
C25	H44	1.082038
C25	C27	1.386482
C26	H45	1.081832
C26	C28	1.387192
C27	H46	1.081632
C27	C28	1.386476
C28	H47	1.081342

Total SCF energy

	Value	Units
Total Energy	-2050.65775875	Eh
Nuclear Repulsion	2778.40762987	Eh
Electronic Energy	-4829.06538862	Eh
One Electron Energy	-8331.99577283	Eh
Two Electron Energy	3502.93038421	Eh
Potential Energy	-4095.20175809	Eh
Kinetic Energy	2044.54399934	Eh
Virial Ratio	2.00299028
Dispersion correction	-0.025047410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16285	-4.37833	-1.21548
y	1.49461	-1.90209	-0.40747
z	-29.96540	29.20500	-0.76040
μ [Debye]			3.78859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65775875	Eh
Final Single Point Energy	-2050.68280616
Nuclear Repulsion	2778.40762987	Eh
Dispersion correction	-0.025047410	Eh

Report data

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