Cypermethrin_theta_CONF17_gas

Title:	Cypermethrin_theta_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457534
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_theta_CONF17_gas
Cl	2.690663	0.244701	-0.032660
Cl	4.590870	-0.971713	1.761129
O	-1.568465	-1.563592	-0.277749
O	-2.345223	-2.320782	1.678209
O	-0.892383	3.509187	0.398810
N	-3.029880	-0.799083	-3.137760
C	0.519128	-3.803374	0.032221
C	1.098219	-2.441888	0.270435
C	-0.132722	-2.882043	1.045158
C	-0.119809	-4.077360	-1.309051
C	1.194894	-5.024803	0.609512
C	2.363349	-2.228493	0.985714
C	-1.456062	-2.245042	0.879424
C	3.108121	-1.132226	0.904581
C	-2.809032	-0.930634	-0.535559
C	-2.889271	0.456884	0.055246
C	-2.919981	-0.863135	-1.996040
C	-1.794792	1.308081	-0.040843
C	-4.071972	0.881659	0.636092
C	-1.905826	2.608463	0.431201
C	-4.165056	2.180233	1.116365
C	-3.093824	3.046281	1.010030
C	0.148766	3.375134	-0.478001
C	1.430949	3.506597	0.031626
C	-0.056973	3.180446	-1.838383
C	2.517228	3.448024	-0.828862
C	1.038234	3.106174	-2.684452
C	2.327052	3.239051	-2.186162
H	0.900686	-1.727038	-0.518848
H	0.027779	-3.168532	2.078159
H	-0.930021	-4.802247	-1.213253
H	0.624425	-4.505108	-1.982306
H	-0.516742	-3.188167	-1.790937
H	2.031117	-5.336325	-0.018608
H	0.489188	-5.855078	0.658756
H	1.574104	-4.870539	1.619184
H	2.731328	-3.015539	1.632092
H	-3.638857	-1.537504	-0.159064
H	-0.867738	0.958660	-0.478044
H	-4.914553	0.207429	0.718445
H	-5.083292	2.521682	1.574611
H	-3.161604	4.062183	1.376091
H	1.571422	3.656754	1.093855
H	-1.059752	3.087735	-2.236014
H	3.517350	3.552122	-0.429458
H	0.878915	2.949570	-3.742921
H	3.176818	3.183409	-2.852684

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	1.717155
Cl2	C14	1.719879
O3	C15	1.416372
O3	C13	1.347612
O4	C13	1.197665
O5	C20	1.356252
O5	C23	1.367757
N6	C17	1.148784
C7	C11	1.510567
C7	C8	1.498578
C7	C9	1.516509
C7	C10	1.510735
C8	H29	1.083050
C8	C12	1.468916
C8	C9	1.519588
C9	C13	1.477994
C9	H30	1.083941
C10	H31	1.091367
C10	H33	1.086478
C10	H32	1.090928
C11	H36	1.089511
C11	H35	1.090781
C11	H34	1.091261
C12	C14	1.327806
C12	H37	1.082892
C15	H38	1.094828
C15	C17	1.466244
C15	C16	1.510197
C16	C18	1.389839
C16	C19	1.384412
C18	C20	1.387857
C18	H39	1.082898
C19	H40	1.082271
C19	C21	1.387668
C20	C22	1.392145
C21	H41	1.081542
C21	C22	1.381624
C22	H42	1.081967
C23	C25	1.389558
C23	C24	1.386000
C24	H43	1.081947
C24	C26	1.387037
C25	C27	1.385939
C25	H44	1.082715
C26	C28	1.386398
C26	H45	1.081945
C27	C28	1.388165
C27	H46	1.081787
C28	H47	1.081411

Total SCF energy

	Value	Units
Total Energy	-2050.65830673	Eh
Nuclear Repulsion	2894.23745175	Eh
Electronic Energy	-4944.89575848	Eh
One Electron Energy	-8563.81345097	Eh
Two Electron Energy	3618.91769249	Eh
Potential Energy	-4095.19447177	Eh
Kinetic Energy	2044.53616504	Eh
Virial Ratio	2.00299439
Dispersion correction	-0.026815916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.07691	13.53166	0.45475
y	-11.99277	11.46016	-0.53261
z	-6.49894	6.99104	0.49210
μ [Debye]			2.17563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65830673	Eh
Final Single Point Energy	-2050.68512265
Nuclear Repulsion	2894.23745175	Eh
Dispersion correction	-0.026815916	Eh

Report data

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