Cypermethrin_beta_CONF24_gas

Title:	Cypermethrin_beta_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457064
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_CONF24_gas
Cl	-2.142093	0.141413	2.591442
Cl	-4.600123	0.368856	1.094749
O	1.563141	-1.682685	-1.160007
O	1.434238	-2.402291	0.953267
O	1.775830	3.355176	-0.106289
N	4.013172	-1.109496	-3.308594
C	-1.308279	-3.581089	-0.000881
C	-1.537104	-2.289135	0.716989
C	-0.528826	-2.351214	-0.421156
C	-0.641527	-4.702808	0.757898
C	-2.324763	-4.075817	-1.002931
C	-2.768705	-1.503826	0.558147
C	0.899813	-2.167525	-0.094472
C	-3.118121	-0.475275	1.320617
C	2.926300	-1.346322	-0.944464
C	3.078872	-0.063093	-0.162696
C	3.516475	-1.216980	-2.278791
C	2.320629	1.044603	-0.520159
C	3.976604	0.002721	0.889045
C	2.463158	2.224534	0.195406
C	4.126576	1.195359	1.581725
C	3.371739	2.303942	1.245675
C	0.542309	3.264306	-0.694499
C	0.335637	3.947819	-1.881669
C	-0.490716	2.559019	-0.090495
C	-0.923040	3.933578	-2.465299
C	-1.741818	2.548768	-0.686309
C	-1.963397	3.235125	-1.872369
H	-1.074671	-2.226981	1.696062
H	-0.833158	-1.909142	-1.362715
H	-0.087116	-5.353256	0.079459
H	-1.403124	-5.310830	1.248084
H	0.045590	-4.351028	1.522405
H	-3.157274	-4.568471	-0.497896
H	-1.865252	-4.804141	-1.671814
H	-2.732655	-3.283031	-1.629449
H	-3.461931	-1.777480	-0.227279
H	3.447691	-2.156229	-0.423770
H	1.628160	0.989792	-1.351312
H	4.549312	-0.869900	1.174520
H	4.825296	1.256175	2.405094
H	3.475072	3.233319	1.789908
H	1.154092	4.490685	-2.335836
H	-0.326376	2.030946	0.840390
H	-1.086335	4.469910	-3.390691
H	-2.552711	2.012799	-0.211809
H	-2.944068	3.228338	-2.328607

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	1.716954
Cl2	C14	1.720437
O3	C15	1.420493
O3	C13	1.345525
O4	C13	1.199367
O5	C20	1.357126
O5	C23	1.369607
N6	C17	1.148371
C7	C9	1.515510
C7	C10	1.509489
C7	C8	1.495608
C7	C11	1.510662
C8	C9	1.521792
C8	H29	1.084570
C8	C12	1.469279
C9	H30	1.083780
C9	C13	1.476981
C10	H32	1.090873
C10	H33	1.086439
C10	H31	1.091207
C11	H35	1.090418
C11	H36	1.089684
C11	H34	1.091257
C12	H37	1.082748
C12	C14	1.327166
C15	C16	1.510336
C15	H38	1.094952
C15	C17	1.464740
C16	C19	1.384346
C16	C18	1.389137
C18	H39	1.083205
C18	C20	1.387294
C19	C21	1.387329
C19	H40	1.082108
C20	C22	1.391003
C21	H41	1.081594
C21	C22	1.382630
C22	H42	1.081947
C23	C24	1.385379
C23	C25	1.389025
C24	H43	1.082053
C24	C26	1.387478
C25	H44	1.082781
C25	C27	1.385769
C26	H45	1.081974
C26	C28	1.386270
C27	H46	1.081647
C27	C28	1.388136
C28	H47	1.081626

Total SCF energy

	Value	Units
Total Energy	-2050.66113220	Eh
Nuclear Repulsion	2887.35440843	Eh
Electronic Energy	-4938.01554062	Eh
One Electron Energy	-8549.89210261	Eh
Two Electron Energy	3611.87656199	Eh
Potential Energy	-4095.19821720	Eh
Kinetic Energy	2044.53708500	Eh
Virial Ratio	2.00299532
Dispersion correction	-0.026675272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.38810	-7.46159	-1.07349
y	-14.88809	14.17515	-0.71294
z	-9.51541	10.04501	0.52960
μ [Debye]			3.54135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6611322	Eh
Final Single Point Energy	-2050.68780747
Nuclear Repulsion	2887.35440843	Eh
Dispersion correction	-0.026675272	Eh

Report data

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