Cypermethrin_zeta_CONF231_gas

Title:	Cypermethrin_zeta_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421236
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF231_gas
Cl	-2.260730	5.375612	1.294328
Cl	-2.283602	6.796581	-1.214528
O	1.678352	1.005159	-0.720997
O	0.311483	1.034626	1.053159
O	1.080445	-3.892657	1.846156
N	4.980140	1.098700	-0.857248
C	-1.868187	1.592433	-1.126030
C	-1.480660	2.875041	-0.452462
C	-0.403586	1.973474	-1.029002
C	-2.437698	0.489692	-0.266331
C	-2.464590	1.620606	-2.513836
C	-1.711597	4.190731	-1.062053
C	0.523216	1.297827	-0.099074
C	-2.041901	5.297832	-0.407346
C	2.659161	0.300216	0.037430
C	2.477362	-1.190774	-0.105289
C	3.955301	0.750037	-0.473985
C	1.861726	-1.895031	0.918168
C	2.864315	-1.842037	-1.270928
C	1.645968	-3.261123	0.784352
C	2.644961	-3.203118	-1.391973
C	2.040352	-3.922339	-0.372104
C	0.347754	-5.030911	1.651707
C	-0.713345	-5.063866	0.755579
C	0.659999	-6.142363	2.418160
C	-1.456797	-6.226044	0.627207
C	-0.098632	-7.296391	2.287205
C	-1.153378	-7.345920	1.388968
H	-1.542996	2.848900	0.629329
H	0.051660	2.292141	-1.959749
H	-3.523886	0.585243	-0.227002
H	-2.065686	0.508202	0.754210
H	-2.207178	-0.489096	-0.690941
H	-3.529754	1.852465	-2.468089
H	-2.356539	0.644390	-2.988527
H	-1.994647	2.350615	-3.171775
H	-1.598995	4.285107	-2.134922
H	2.600904	0.583386	1.092474
H	1.539536	-1.392159	1.820978
H	3.347530	-1.297683	-2.072129
H	2.957293	-3.719954	-2.289422
H	1.888249	-4.988271	-0.478514
H	-0.959792	-4.188281	0.168319
H	1.486711	-6.096197	3.114739
H	-2.284323	-6.252077	-0.069342
H	0.143724	-8.162415	2.888626
H	-1.739787	-8.248732	1.286327

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	1.717449
Cl2	C14	1.719363
O3	C15	1.426234
O3	C13	1.344166
O4	C13	1.200727
O5	C23	1.367578
O5	C20	1.358705
N6	C17	1.148369
C7	C11	1.510793
C7	C8	1.499651
C7	C9	1.516464
C7	C10	1.509789
C8	C12	1.468323
C8	H29	1.083901
C8	C9	1.518325
C9	H30	1.084015
C9	C13	1.476559
C10	H31	1.091092
C10	H33	1.091540
C10	H32	1.086388
C11	H34	1.091066
C11	H36	1.089332
C11	H35	1.090873
C12	C14	1.327936
C12	H37	1.082882
C15	C16	1.508798
C15	H38	1.093936
C15	C17	1.464194
C16	C19	1.390176
C16	C18	1.386524
C18	C20	1.389484
C18	H39	1.082475
C19	H40	1.082470
C19	C21	1.383947
C20	C22	1.389293
C21	C22	1.386710
C21	H41	1.081705
C22	H42	1.081975
C23	C25	1.385739
C23	C24	1.389267
C24	H43	1.082709
C24	C26	1.385589
C25	C27	1.387246
C25	H44	1.082038
C26	C28	1.387972
C26	H45	1.081969
C27	H46	1.081869
C27	C28	1.386280
C28	H47	1.081425

Total SCF energy

	Value	Units
Total Energy	-2050.66186851	Eh
Nuclear Repulsion	2671.60044425	Eh
Electronic Energy	-4722.26231276	Eh
One Electron Energy	-8118.34017724	Eh
Two Electron Energy	3396.07786448	Eh
Potential Energy	-4095.18441568	Eh
Kinetic Energy	2044.52254717	Eh
Virial Ratio	2.00300281
Dispersion correction	-0.022852337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67334	2.23330	-1.44004
y	-43.58295	41.92091	-1.66203
z	-7.27251	6.59262	-0.67989
μ [Debye]			5.85074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66186851	Eh
Final Single Point Energy	-2050.68472085
Nuclear Repulsion	2671.60044425	Eh
Dispersion correction	-0.022852337	Eh

Report data

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