Cypermethrin_CONF336_gas

Title:	Cypermethrin_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456683
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_CONF336_gas
Cl	-1.377413	-3.765176	2.630473
Cl	-3.520395	-5.567064	1.927298
O	0.344531	-0.443096	0.718519
O	1.722638	-2.123971	0.188265
O	1.418138	3.881309	-2.227306
N	0.575384	1.974760	2.977037
C	-0.699891	-3.000968	-1.607870
C	-0.634469	-3.824240	-0.366047
C	-0.621237	-2.318626	-0.249558
C	0.481571	-2.996721	-2.546082
C	-2.027214	-2.864147	-2.315262
C	-1.799450	-4.595200	0.120934
C	0.614026	-1.662803	0.221234
C	-2.182127	-4.635030	1.390293
C	1.462638	0.320675	1.159839
C	2.104120	1.070741	0.018299
C	0.946797	1.238918	2.177351
C	1.435694	2.146716	-0.553479
C	3.334910	0.662843	-0.472895
C	2.019565	2.832273	-1.608604
C	3.901811	1.347678	-1.538187
C	3.255815	2.432145	-2.103934
C	0.581245	4.702835	-1.520347
C	-0.639910	5.021606	-2.092636
C	0.953616	5.244390	-0.296355
C	-1.494521	5.893843	-1.434605
C	0.084897	6.104121	0.356196
C	-1.139934	6.432588	-0.207325
H	0.328874	-4.289192	-0.170151
H	-1.537725	-1.843578	0.080436
H	0.543085	-2.051370	-3.088225
H	0.364002	-3.792400	-3.284340
H	1.429624	-3.154059	-2.038233
H	-2.183596	-3.697819	-3.002870
H	-2.054360	-1.944928	-2.901843
H	-2.870679	-2.840187	-1.624876
H	-2.360006	-5.191265	-0.590001
H	2.203304	-0.327047	1.638688
H	0.472215	2.456984	-0.166720
H	3.842222	-0.186318	-0.035779
H	4.862553	1.038338	-1.927082
H	3.699799	2.976852	-2.926687
H	-0.910532	4.592168	-3.048117
H	1.910003	4.997545	0.146359
H	-2.446682	6.144643	-1.882851
H	0.371483	6.520633	1.312563
H	-1.812351	7.104831	0.307838

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	1.715301
Cl2	C14	1.716981
O3	C15	1.424174
O3	C13	1.344472
O4	C13	1.201159
O5	C23	1.369338
O5	C20	1.358302
N6	C17	1.148438
C7	C8	1.491369
C7	C11	1.510268
C7	C9	1.522100
C7	C10	1.508679
C8	C12	1.479429
C8	H29	1.087467
C8	C9	1.510172
C9	H30	1.083751
C9	C13	1.475677
C10	H33	1.086955
C10	H31	1.091509
C10	H32	1.091766
C11	H36	1.090248
C11	H34	1.091911
C11	H35	1.090769
C12	C14	1.326386
C12	H37	1.083949
C15	C17	1.464443
C15	C16	1.509043
C15	H38	1.094270
C16	C19	1.386541
C16	C18	1.389765
C18	H39	1.083578
C18	C20	1.387149
C19	H40	1.081439
C19	C21	1.387524
C20	C22	1.390600
C21	C22	1.383275
C21	H41	1.081645
C22	H42	1.082012
C23	C25	1.389280
C23	C24	1.385767
C24	C26	1.387142
C24	H43	1.081941
C25	H44	1.082407
C25	C27	1.385508
C26	H45	1.081867
C26	C28	1.386432
C27	H46	1.081782
C27	C28	1.387681
C28	H47	1.081410

Total SCF energy

	Value	Units
Total Energy	-2050.66025095	Eh
Nuclear Repulsion	2747.42243369	Eh
Electronic Energy	-4798.08268464	Eh
One Electron Energy	-8270.48124259	Eh
Two Electron Energy	3472.39855795	Eh
Potential Energy	-4095.19538023	Eh
Kinetic Energy	2044.53512928	Eh
Virial Ratio	2.00299585
Dispersion correction	-0.024394510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.75183	-9.72748	0.02435
y	20.15398	-20.55108	-0.39711
z	-27.77842	26.21219	-1.56623
μ [Debye]			4.10747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66025095	Eh
Final Single Point Energy	-2050.68464546
Nuclear Repulsion	2747.42243369	Eh
Dispersion correction	-0.024394510	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License