Cypermethrin_CONF152_gas

Title:	Cypermethrin_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456624
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_CONF152_gas
Cl	-2.117959	-0.101019	-0.311393
Cl	-4.107727	-1.633181	-1.734283
O	2.057820	-1.984968	0.587687
O	2.508083	-2.465800	-1.548317
O	-0.458798	2.350627	0.481713
N	3.781531	-0.630562	3.057668
C	-0.077960	-4.130599	0.575943
C	-0.691252	-2.845808	0.115982
C	0.558393	-3.387048	-0.577824
C	0.544139	-4.176825	1.952408
C	-0.728980	-5.443185	0.201307
C	-1.952744	-2.766505	-0.632638
C	1.803606	-2.593465	-0.587425
C	-2.630077	-1.645953	-0.855532
C	3.047376	-0.966650	0.572434
C	2.481576	0.308444	-0.004053
C	3.450732	-0.788588	1.969206
C	1.306182	0.821535	0.527358
C	3.098492	0.934670	-1.074193
C	0.736439	1.953167	-0.030085
C	2.530475	2.081211	-1.610513
C	1.349115	2.593476	-1.102446
C	-0.769626	3.680699	0.547495
C	0.125494	4.614009	1.054228
C	-2.039297	4.062210	0.143295
C	-0.262625	5.941078	1.147962
C	-2.417316	5.391906	0.252626
C	-1.531308	6.336352	0.748745
H	-0.501387	-2.000552	0.767073
H	0.391160	-3.834780	-1.550465
H	1.393834	-4.860963	1.973750
H	-0.193771	-4.547014	2.665797
H	0.884199	-3.209550	2.309177
H	-1.564226	-5.661489	0.868584
H	-0.009146	-6.257412	0.293433
H	-1.103224	-5.463306	-0.821972
H	-2.371020	-3.676498	-1.044120
H	3.925951	-1.281058	0.000411
H	0.816817	0.346391	1.368802
H	4.003445	0.523019	-1.501050
H	3.001485	2.570994	-2.451917
H	0.903007	3.474601	-1.544796
H	1.111603	4.308247	1.380164
H	-2.722987	3.318181	-0.244413
H	0.432315	6.669250	1.544584
H	-3.409820	5.689123	-0.058852
H	-1.828403	7.373084	0.829122

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	1.716151
Cl2	C14	1.719249
O3	C13	1.347509
O3	C15	1.420009
O4	C13	1.198290
O5	C23	1.367491
O5	C20	1.359597
N6	C17	1.148542
C7	C11	1.512303
C7	C8	1.496121
C7	C9	1.512941
C7	C10	1.511225
C8	C12	1.469042
C8	H29	1.083709
C8	C9	1.528372
C9	H30	1.083726
C9	C13	1.476625
C10	H31	1.091092
C10	H33	1.085609
C10	H32	1.091089
C11	H34	1.091124
C11	H35	1.090694
C11	H36	1.089754
C12	C14	1.328194
C12	H37	1.082756
C15	C16	1.509414
C15	H38	1.094512
C15	C17	1.464710
C16	C19	1.384899
C16	C18	1.388240
C18	H39	1.083175
C18	C20	1.384175
C19	C21	1.387386
C19	H40	1.081944
C20	C22	1.391160
C21	H41	1.081526
C21	C22	1.384254
C22	H42	1.082159
C23	C24	1.388915
C23	C25	1.385999
C24	C26	1.385834
C24	H43	1.082652
C25	C27	1.386702
C25	H44	1.082279
C26	C28	1.387506
C26	H45	1.081890
C27	H46	1.081860
C27	C28	1.386767
C28	H47	1.081452

Total SCF energy

	Value	Units
Total Energy	-2050.65699175	Eh
Nuclear Repulsion	2867.44982743	Eh
Electronic Energy	-4918.10681918	Eh
One Electron Energy	-8510.28707598	Eh
Two Electron Energy	3592.18025680	Eh
Potential Energy	-4095.20547455	Eh
Kinetic Energy	2044.54848280	Eh
Virial Ratio	2.00298771
Dispersion correction	-0.026634956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.53355	-12.08239	-0.54884
y	-4.16334	4.13093	-0.03241
z	6.96900	-7.66541	-0.69642
μ [Debye]			2.25529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65699175	Eh
Final Single Point Energy	-2050.68362671
Nuclear Repulsion	2867.44982743	Eh
Dispersion correction	-0.026634956	Eh

Report data

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