Cypermethrin_zeta_CONF55_gas

Title:	Cypermethrin_zeta_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458012
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_zeta_CONF55_gas
Cl	-3.113121	4.137155	1.824240
Cl	-3.806044	5.587132	-0.574380
O	1.840657	0.914126	-1.337641
O	1.395701	1.460718	0.784687
O	1.391374	-4.120731	-0.646846
N	4.535194	0.161671	-3.097725
C	-1.533601	1.013067	-0.394145
C	-1.274712	2.445144	-0.020071
C	-0.289202	1.722834	-0.899665
C	-1.433934	-0.033595	0.686848
C	-2.588630	0.701977	-1.428164
C	-2.080317	3.543892	-0.580213
C	1.041678	1.378379	-0.357667
C	-2.890334	4.317296	0.131444
C	3.108613	0.425310	-0.924850
C	3.002860	-0.897732	-0.202864
C	3.894217	0.284833	-2.152903
C	2.229411	-1.916895	-0.746274
C	3.663651	-1.088831	0.998787
C	2.128195	-3.123858	-0.077841
C	3.565464	-2.308595	1.653228
C	2.798567	-3.330131	1.121986
C	0.269655	-4.570479	-0.015298
C	-0.375814	-3.867864	0.995067
C	-0.238429	-5.785339	-0.459721
C	-1.530952	-4.394951	1.556912
C	-1.393166	-6.293935	0.108743
C	-2.045898	-5.605062	1.122179
H	-0.942914	2.590944	1.002447
H	-0.294661	1.956710	-1.959157
H	-0.705226	0.214711	1.455377
H	-1.166675	-1.003384	0.262130
H	-2.403664	-0.145052	1.174759
H	-3.578581	0.692531	-0.969518
H	-2.414722	-0.282351	-1.864729
H	-2.612782	1.423592	-2.244042
H	-2.022757	3.743839	-1.643138
H	3.613605	1.153933	-0.281715
H	1.705985	-1.784841	-1.685422
H	4.247784	-0.287024	1.431355
H	4.085061	-2.460776	2.589431
H	2.715847	-4.281512	1.631539
H	0.008540	-2.920525	1.349574
H	0.274151	-6.319597	-1.248738
H	-2.029738	-3.843972	2.343379
H	-1.783608	-7.240142	-0.241967
H	-2.945846	-6.007927	1.566077

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	1.716870
Cl2	C14	1.717322
O3	C13	1.346940
O3	C15	1.420229
O4	C13	1.198785
O5	C23	1.363591
O5	C20	1.363975
N6	C17	1.148351
C7	C8	1.502598
C7	C11	1.509655
C7	C10	1.507972
C7	C9	1.519160
C8	H29	1.084846
C8	C12	1.473094
C8	C9	1.505539
C9	H30	1.085012
C9	C13	1.477719
C10	H31	1.087800
C10	H32	1.091926
C10	H33	1.091264
C11	H36	1.089481
C11	H34	1.091077
C11	H35	1.090750
C12	H37	1.083098
C12	C14	1.326928
C15	C17	1.464589
C15	H38	1.095231
C15	C16	1.510923
C16	C19	1.384604
C16	C18	1.390040
C18	H39	1.083241
C18	C20	1.383404
C19	H40	1.082230
C19	C21	1.387717
C20	C22	1.389796
C21	C22	1.383432
C21	H41	1.081488
C22	H42	1.082411
C23	C25	1.389801
C23	C24	1.389653
C24	C26	1.388465
C24	H43	1.082060
C25	H44	1.081997
C25	C27	1.383922
C26	C28	1.385110
C26	H45	1.082079
C27	H46	1.082012
C27	C28	1.388401
C28	H47	1.081320

Total SCF energy

	Value	Units
Total Energy	-2050.65954845	Eh
Nuclear Repulsion	2755.82021565	Eh
Electronic Energy	-4806.47976410	Eh
One Electron Energy	-8286.56551644	Eh
Two Electron Energy	3480.08575233	Eh
Potential Energy	-4095.19838854	Eh
Kinetic Energy	2044.53884009	Eh
Virial Ratio	2.00299369
Dispersion correction	-0.025496489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15973	-5.03217	-0.87244
y	-35.07366	34.40164	-0.67202
z	1.30841	-0.42179	0.88662
μ [Debye]			3.59362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65954845	Eh
Final Single Point Energy	-2050.68504494
Nuclear Repulsion	2755.82021565	Eh
Dispersion correction	-0.025496489	Eh

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