Cypermethrin_CONF206_gas

Title:	Cypermethrin_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456655
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_CONF206_gas
Cl	-1.357184	-0.101881	1.010601
Cl	-4.052098	-1.099129	1.350759
O	2.071284	-2.056059	-0.145725
O	1.303103	-1.721892	-2.220855
O	0.792603	3.153082	-1.437935
N	5.089982	-1.614377	1.139382
C	-0.026062	-4.292834	0.104573
C	-0.525990	-3.007030	0.669688
C	0.011607	-3.043575	-0.753867
C	1.230750	-4.900474	0.680049
C	-1.024780	-5.333866	-0.346181
C	-1.953324	-2.703760	0.893020
C	1.179007	-2.227479	-1.140247
C	-2.400786	-1.465205	1.059737
C	3.008626	-0.993923	-0.311566
C	2.372694	0.303096	0.125191
C	4.168721	-1.349433	0.506434
C	1.889143	1.176690	-0.836338
C	2.169852	0.562696	1.475749
C	1.202600	2.320671	-0.446926
C	1.484586	1.704282	1.851405
C	0.994524	2.587354	0.900583
C	-0.326756	3.919763	-1.253997
C	-0.219465	5.287634	-1.446224
C	-1.547882	3.340655	-0.933699
C	-1.348942	6.083473	-1.319623
C	-2.666002	4.147981	-0.801430
C	-2.572524	5.519733	-0.992356
H	0.144477	-2.530086	1.377707
H	-0.736853	-3.020736	-1.537240
H	1.917000	-4.165017	1.090204
H	1.766056	-5.473139	-0.078692
H	0.965972	-5.588198	1.484759
H	-1.359171	-5.937654	0.499539
H	-0.567747	-6.007476	-1.071886
H	-1.906814	-4.900843	-0.818480
H	-2.673975	-3.511077	0.937635
H	3.338459	-0.927899	-1.352326
H	2.023370	0.971963	-1.890618
H	2.546699	-0.115753	2.230367
H	1.328045	1.916478	2.900302
H	0.464123	3.477910	1.210908
H	0.739860	5.719142	-1.699879
H	-1.626927	2.269750	-0.795843
H	-1.267078	7.151337	-1.472937
H	-3.617967	3.697525	-0.553639
H	-3.449979	6.143893	-0.891374

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	1.717606
Cl2	C14	1.716257
O3	C15	1.426270
O3	C13	1.347077
O4	C13	1.199471
O5	C20	1.357610
O5	C23	1.369159
N6	C17	1.148712
C7	C8	1.490830
C7	C9	1.516241
C7	C11	1.511411
C7	C10	1.509959
C8	H29	1.085492
C8	C12	1.476188
C8	C9	1.522122
C9	H30	1.083691
C9	C13	1.475847
C10	H32	1.090956
C10	H31	1.086307
C10	H33	1.091160
C11	H36	1.090211
C11	H35	1.090540
C11	H34	1.091613
C12	C14	1.327417
C12	H37	1.083092
C15	H38	1.093769
C15	C17	1.463329
C15	C16	1.509114
C16	C19	1.390160
C16	C18	1.386191
C18	C20	1.389847
C18	H39	1.082329
C19	H40	1.082476
C19	C21	1.383447
C20	C22	1.389315
C21	H41	1.081535
C21	C22	1.387097
C22	H42	1.081997
C23	C25	1.388922
C23	C24	1.385472
C24	C26	1.387482
C24	H43	1.082056
C25	C27	1.385447
C25	H44	1.082631
C26	H45	1.081915
C26	C28	1.386384
C27	H46	1.081919
C27	C28	1.388126
C28	H47	1.081527

Total SCF energy

	Value	Units
Total Energy	-2050.65635089	Eh
Nuclear Repulsion	2896.89515072	Eh
Electronic Energy	-4947.55150161	Eh
One Electron Energy	-8569.05077823	Eh
Two Electron Energy	3621.49927663	Eh
Potential Energy	-4095.19413394	Eh
Kinetic Energy	2044.53778305	Eh
Virial Ratio	2.00299264
Dispersion correction	-0.027931822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30063	-6.80273	-1.50210
y	-8.77138	8.56708	-0.20429
z	-4.00941	4.28178	0.27237
μ [Debye]			3.91489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65635089	Eh
Final Single Point Energy	-2050.68428271
Nuclear Repulsion	2896.89515072	Eh
Dispersion correction	-0.027931822	Eh

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