Cypermethrin_beta_CONF109_gas

Title:	Cypermethrin_beta_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457015
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_CONF109_gas
Cl	-2.814902	-3.147466	3.363631
Cl	-5.140515	-1.884017	2.220234
O	1.011531	-1.064243	-1.308167
O	1.298807	-2.468736	0.410662
O	1.372901	3.883111	0.549105
N	3.117179	0.266819	-3.496272
C	-1.326855	-3.734785	-0.791206
C	-1.628529	-2.956276	0.455369
C	-0.836854	-2.305318	-0.660962
C	-0.365070	-4.892503	-0.685268
C	-2.415230	-3.968401	-1.812279
C	-2.974970	-2.457604	0.764711
C	0.586517	-1.986759	-0.426535
C	-3.554773	-2.494215	1.958587
C	2.356384	-0.621448	-1.159784
C	2.477144	0.452763	-0.107325
C	2.762238	-0.125593	-2.476965
C	1.860631	1.681579	-0.312209
C	3.172036	0.196774	1.063844
C	1.967675	2.667786	0.657421
C	3.261513	1.187013	2.031461
C	2.670437	2.420800	1.831999
C	1.196163	4.476838	-0.669700
C	2.185626	4.481892	-1.645058
C	-0.002438	5.142377	-0.877552
C	1.958400	5.152638	-2.836334
C	-0.210085	5.820634	-2.068468
C	0.764677	5.824441	-3.054625
H	-1.030605	-3.237521	1.314646
H	-1.358789	-1.582779	-1.278312
H	0.154982	-5.049772	-1.632048
H	-0.919017	-5.804836	-0.459135
H	0.382994	-4.758102	0.091817
H	-3.049128	-4.803822	-1.511386
H	-1.976842	-4.214426	-2.780344
H	-3.058537	-3.101997	-1.960676
H	-3.555245	-2.018028	-0.037108
H	3.010371	-1.461105	-0.904881
H	1.309970	1.869865	-1.226223
H	3.628523	-0.770104	1.226322
H	3.801210	0.996614	2.949151
H	2.743153	3.199415	2.579770
H	3.125965	3.971130	-1.482508
H	-0.759132	5.132698	-0.104092
H	2.727633	5.151109	-3.597027
H	-1.144192	6.343369	-2.225971
H	0.597422	6.348635	-3.985563

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	1.717060
Cl2	C14	1.719121
O3	C15	1.423627
O3	C13	1.344971
O4	C13	1.200232
O5	C20	1.357388
O5	C23	1.367199
N6	C17	1.148459
C7	C8	1.500344
C7	C10	1.508829
C7	C11	1.510539
C7	C9	1.516720
C8	C12	1.468765
C8	C9	1.515484
C8	H29	1.083960
C9	C13	1.477302
C9	H30	1.084251
C10	H32	1.091029
C10	H33	1.086980
C10	H31	1.091595
C11	H35	1.090808
C11	H36	1.089276
C11	H34	1.091005
C12	C14	1.327724
C12	H37	1.082987
C15	C16	1.508702
C15	C17	1.464771
C15	H38	1.094394
C16	C18	1.389984
C16	C19	1.385656
C18	H39	1.083559
C18	C20	1.387172
C19	C21	1.387394
C19	H40	1.081496
C20	C22	1.390867
C21	H41	1.081517
C21	C22	1.382529
C22	H42	1.081984
C23	C24	1.389383
C23	C25	1.386647
C24	H43	1.082376
C24	C26	1.385883
C25	C27	1.386157
C25	H44	1.082091
C26	C28	1.387063
C26	H45	1.081839
C27	H46	1.081950
C27	C28	1.386608
C28	H47	1.081388

Total SCF energy

	Value	Units
Total Energy	-2050.66178541	Eh
Nuclear Repulsion	2713.33285042	Eh
Electronic Energy	-4763.99463582	Eh
One Electron Energy	-8202.10082284	Eh
Two Electron Energy	3438.10618702	Eh
Potential Energy	-4095.19449098	Eh
Kinetic Energy	2044.53270557	Eh
Virial Ratio	2.00299779
Dispersion correction	-0.023036350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.37767	-15.76492	-0.38725
y	3.39275	-3.69237	-0.29963
z	-21.55202	21.61320	0.06119
μ [Debye]			1.25423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66178541	Eh
Final Single Point Energy	-2050.68482176
Nuclear Repulsion	2713.33285042	Eh
Dispersion correction	-0.023036350	Eh

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