Cypermethrin_beta_CONF94_gas

Title:	Cypermethrin_beta_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457152
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_CONF94_gas
Cl	-1.039523	-0.099916	1.084418
Cl	-3.885025	0.193142	0.668563
O	1.575496	-2.257378	-0.962153
O	1.482424	-3.161758	1.086486
O	1.083502	2.886351	-1.188177
N	4.174585	-1.440450	-2.851903
C	-1.277294	-4.345105	0.083323
C	-1.470109	-3.072147	0.830047
C	-0.464968	-3.125286	-0.306787
C	-0.628255	-5.505613	0.796204
C	-2.318233	-4.765427	-0.926636
C	-2.649044	-2.191402	0.689777
C	0.947467	-2.891207	0.045962
C	-2.546401	-0.872652	0.799340
C	2.797590	-1.600515	-0.638679
C	2.489506	-0.242382	-0.056860
C	3.556772	-1.514444	-1.886702
C	1.952661	0.744976	-0.870820
C	2.633903	-0.026607	1.306533
C	1.568249	1.960027	-0.322928
C	2.250415	1.192791	1.843153
C	1.718999	2.189937	1.041313
C	0.271764	3.889852	-0.731286
C	-0.928511	3.607592	-0.092299
C	0.655448	5.198983	-0.973293
C	-1.741389	4.653807	0.313108
C	-0.173654	6.236793	-0.572831
C	-1.368749	5.969873	0.076948
H	-1.004638	-3.046484	1.812074
H	-0.773566	-2.649444	-1.230023
H	-0.119083	-6.158243	0.085483
H	-1.390973	-6.099875	1.302011
H	0.098518	-5.190666	1.540712
H	-3.128003	-5.311367	-0.438807
H	-1.879313	-5.426244	-1.674934
H	-2.756967	-3.918617	-1.455217
H	-3.629148	-2.617970	0.513819
H	3.383385	-2.192539	0.070746
H	1.827708	0.584636	-1.935047
H	3.026307	-0.806267	1.945208
H	2.364065	1.372343	2.903723
H	1.428599	3.136457	1.477213
H	-1.230247	2.582587	0.079953
H	1.591674	5.397220	-1.478308
H	-2.677022	4.434967	0.810426
H	0.122944	7.259177	-0.765857
H	-2.010251	6.781699	0.391679

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	1.717286
Cl2	C14	1.716081
O3	C13	1.346275
O3	C15	1.424647
O4	C13	1.200861
O5	C23	1.369190
O5	C20	1.357097
N6	C17	1.148382
C7	C9	1.516581
C7	C10	1.508718
C7	C8	1.488354
C7	C11	1.510047
C8	C9	1.518395
C8	H29	1.087060
C8	C12	1.478268
C9	H30	1.083523
C9	C13	1.474516
C10	H31	1.091012
C10	H32	1.091204
C10	H33	1.087052
C11	H35	1.090541
C11	H36	1.090400
C11	H34	1.091675
C12	H37	1.083294
C12	C14	1.327268
C15	C17	1.463327
C15	C16	1.509289
C15	H38	1.094044
C16	C19	1.387894
C16	C18	1.387663
C18	H39	1.083467
C18	C20	1.387194
C19	H40	1.081553
C19	C21	1.386346
C20	C22	1.391667
C21	C22	1.385515
C21	H41	1.081649
C22	H42	1.081777
C23	C25	1.385498
C23	C24	1.388753
C24	H43	1.082290
C24	C26	1.385529
C25	H44	1.082062
C25	C27	1.387382
C26	C28	1.388042
C26	H45	1.081954
C27	C28	1.386258
C27	H46	1.081896
C28	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-2050.65849477	Eh
Nuclear Repulsion	2905.71672185	Eh
Electronic Energy	-4956.37521662	Eh
One Electron Energy	-8586.86503708	Eh
Two Electron Energy	3630.48982046	Eh
Potential Energy	-4095.20497302	Eh
Kinetic Energy	2044.54647825	Eh
Virial Ratio	2.00298942
Dispersion correction	-0.027877827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11104	-1.65914	-1.54810
y	-11.18153	11.06628	-0.11525
z	0.79579	0.34443	1.14022
μ [Debye]			4.89585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65849477	Eh
Final Single Point Energy	-2050.6863726
Nuclear Repulsion	2905.71672185	Eh
Dispersion correction	-0.027877827	Eh

Report data

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