Cypermethrin_zeta_CONF323_gas

Title:	Cypermethrin_zeta_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421205
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_CONF323_gas
Cl	-3.141647	3.612834	0.471674
Cl	-3.356451	6.389590	-0.289224
O	0.122701	0.909001	0.835849
O	-0.686896	0.518897	-1.212791
O	2.128167	-4.506950	-0.829682
N	0.088885	-0.762657	3.696909
C	0.604362	3.369817	-1.711676
C	-0.885618	3.445078	-1.656186
C	-0.146352	2.754855	-0.539622
C	1.251955	2.494159	-2.755236
C	1.404188	4.607383	-1.378851
C	-1.585740	4.724072	-1.405989
C	-0.282470	1.292990	-0.391760
C	-2.562139	4.884778	-0.523033
C	0.096976	-0.481289	1.098135
C	1.289732	-1.209876	0.519218
C	0.091902	-0.614805	2.557766
C	1.125700	-2.517672	0.090658
C	2.535046	-0.599801	0.465712
C	2.223144	-3.229915	-0.377348
C	3.614582	-1.310789	-0.034776
C	3.470260	-2.624383	-0.448333
C	1.234668	-5.369726	-0.255977
C	1.139108	-5.512450	1.122829
C	0.458545	-6.146110	-1.102208
C	0.250366	-6.437454	1.647448
C	-0.418112	-7.076365	-0.563556
C	-0.530651	-7.222091	0.810671
H	-1.406993	2.768117	-2.329073
H	-0.053691	3.293292	0.396383
H	2.217476	2.123317	-2.407166
H	1.429662	3.075336	-3.661556
H	0.643796	1.635097	-3.028091
H	1.538174	5.228321	-2.266706
H	2.395864	4.336336	-1.014531
H	0.927037	5.220106	-0.613686
H	-1.306639	5.585504	-2.001709
H	-0.825796	-0.931022	0.715592
H	0.146640	-2.980766	0.119054
H	2.668366	0.416296	0.811554
H	4.588279	-0.842380	-0.086125
H	4.314633	-3.185798	-0.825501
H	1.752649	-4.911715	1.782249
H	0.549275	-6.022460	-2.173308
H	0.174850	-6.548050	2.721030
H	-1.020753	-7.684148	-1.225410
H	-1.219129	-7.944042	1.228195

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	1.715550
Cl2	C14	1.717573
O3	C13	1.348568
O3	C15	1.415048
O4	C13	1.198696
O5	C23	1.368159
O5	C20	1.358103
N6	C17	1.148702
C7	C11	1.510650
C7	C10	1.508367
C7	C8	1.492911
C7	C9	1.521664
C8	C9	1.506532
C8	C12	1.479390
C8	H29	1.087605
C9	C13	1.475615
C9	H30	1.083792
C10	H32	1.091221
C10	H33	1.087334
C10	H31	1.091287
C11	H35	1.090696
C11	H36	1.090220
C11	H34	1.091697
C12	C14	1.326195
C12	H37	1.083903
C15	C17	1.465734
C15	H38	1.095494
C15	C16	1.512829
C16	C18	1.385966
C16	C19	1.387754
C18	C20	1.389497
C18	H39	1.083430
C19	H40	1.081589
C19	C21	1.386142
C20	C22	1.388166
C21	H41	1.081725
C21	C22	1.384698
C22	H42	1.081854
C23	C25	1.386090
C23	C24	1.389463
C24	H43	1.082659
C24	C26	1.385900
C25	H44	1.082024
C25	C27	1.387101
C26	H45	1.081902
C26	C28	1.387746
C27	C28	1.386507
C27	H46	1.081955
C28	H47	1.081453

Total SCF energy

	Value	Units
Total Energy	-2050.65907397	Eh
Nuclear Repulsion	2718.85164544	Eh
Electronic Energy	-4769.51071941	Eh
One Electron Energy	-8213.09073367	Eh
Two Electron Energy	3443.58001426	Eh
Potential Energy	-4095.19405444	Eh
Kinetic Energy	2044.53498047	Eh
Virial Ratio	2.00299535
Dispersion correction	-0.024343038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.67789	-24.93890	0.73899
y	-20.88583	21.18603	0.30021
z	-12.03796	10.71001	-1.32795
μ [Debye]			3.93747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65907397	Eh
Final Single Point Energy	-2050.68341701
Nuclear Repulsion	2718.85164544	Eh
Dispersion correction	-0.024343038	Eh

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