Permethrin_trans_CONF295_gas

Title:	Permethrin_trans_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461202
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF295_gas
Cl	1.525661	-0.226455	-0.323703
Cl	4.396884	-0.547976	-0.207888
O	-1.567325	-2.439506	0.884563
O	-1.497633	-2.906944	-1.302774
O	-0.676113	2.614537	1.318520
C	1.061339	-4.558108	-0.533795
C	1.426266	-3.205347	-1.043011
C	0.411420	-3.328963	0.072210
C	2.035386	-5.275340	0.370840
C	0.278906	-5.486672	-1.429552
C	2.734991	-2.570430	-0.775905
C	-0.971274	-2.894479	-0.221577
C	2.866910	-1.284693	-0.474746
C	-2.775191	-1.697785	0.707447
C	-2.465724	-0.325399	0.179852
C	-1.764767	0.567124	0.983386
C	-2.821860	0.045911	-1.108885
C	-1.414153	1.816312	0.496947
C	-2.473997	1.300916	-1.585946
C	-1.764251	2.189689	-0.796449
C	-0.839935	3.968787	1.284318
C	0.304414	4.751807	1.322956
C	-2.098311	4.558686	1.266436
C	0.187059	6.133177	1.347406
C	-2.200343	5.940684	1.279307
C	-1.062594	6.733931	1.320504
H	0.984543	-2.941554	-2.001015
H	0.758992	-3.069234	1.065333
H	1.510838	-5.989589	1.006869
H	2.767847	-5.833070	-0.216062
H	2.581274	-4.592911	1.022995
H	-0.399722	-4.959393	-2.094169
H	0.965717	-6.070050	-2.044374
H	-0.309760	-6.188893	-0.837504
H	3.637290	-3.164516	-0.861871
H	-3.470562	-2.225877	0.053115
H	-3.216140	-1.645470	1.702814
H	-1.473805	0.292889	1.990445
H	-3.347756	-0.652660	-1.745412
H	-2.740427	1.586220	-2.594904
H	-1.482152	3.158901	-1.186542
H	1.275625	4.274974	1.338840
H	-2.990484	3.946074	1.245270
H	1.081190	6.741470	1.381210
H	-3.180277	6.399361	1.266074
H	-1.150320	7.811773	1.333023

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	C13	1.715118
Cl2	C13	1.718949
O3	C14	1.428447
O3	C12	1.336347
O4	C12	1.202579
O5	C21	1.364551
O5	C18	1.362662
C6	C9	1.510481
C6	C8	1.516718
C6	C10	1.508911
C6	C7	1.490783
C7	C8	1.512915
C7	C11	1.478927
C7	H27	1.087418
C8	H28	1.083771
C8	C12	1.478827
C9	H31	1.090417
C9	H30	1.091795
C9	H29	1.090796
C10	H33	1.090892
C10	H32	1.086405
C10	H34	1.090946
C11	H35	1.083731
C11	C13	1.327109
C14	C15	1.502521
C14	H37	1.089921
C14	H36	1.091134
C15	C16	1.390541
C15	C17	1.387641
C16	H38	1.083527
C16	C18	1.385649
C17	C19	1.386951
C17	H39	1.081543
C18	C20	1.390990
C19	C20	1.384544
C19	H40	1.081841
C20	H41	1.082185
C21	C23	1.389896
C21	C22	1.387137
C22	C24	1.386562
C22	H42	1.082069
C23	C25	1.385819
C23	H43	1.082457
C24	H44	1.081958
C24	C26	1.386817
C25	H45	1.082049
C25	C26	1.387592
C26	H46	1.081479

Total SCF energy

	Value	Units
Total Energy	-1958.42383918	Eh
Nuclear Repulsion	2578.52639908	Eh
Electronic Energy	-4536.95023827	Eh
One Electron Energy	-7810.77037374	Eh
Two Electron Energy	3273.82013547	Eh
Potential Energy	-3911.06007925	Eh
Kinetic Energy	1952.63624006	Eh
Virial Ratio	2.00296399
Dispersion correction	-0.024596576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92586	15.78418	-0.14168
y	-11.48635	11.25405	-0.23230
z	-0.56516	0.71111	0.14595
μ [Debye]			0.78484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42383918	Eh
Final Single Point Energy	-1958.44843576
Nuclear Repulsion	2578.52639908	Eh
Dispersion correction	-0.024596576	Eh

Report data

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