Permethrin_cis_CONF132_gas

Title:	Permethrin_cis_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418194
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF132_gas
Cl	-0.738606	2.377129	2.975438
Cl	-1.944980	-0.220212	2.634206
O	0.868472	2.397575	-1.473474
O	-0.918008	1.082728	-1.734856
O	1.146373	-3.169260	0.392401
C	-2.669987	3.513142	-1.025551
C	-2.089962	3.103284	0.291161
C	-1.178656	3.325165	-0.922602
C	-3.119769	4.954059	-1.125078
C	-3.547021	2.582115	-1.826724
C	-2.258620	1.751737	0.852240
C	-0.446002	2.145793	-1.435372
C	-1.721403	1.356969	1.999049
C	1.715316	1.265069	-1.661653
C	1.688124	0.354375	-0.463889
C	1.450754	-1.002472	-0.625490
C	1.880376	0.875412	0.811681
C	1.429086	-1.839107	0.483851
C	1.834211	0.036497	1.912348
C	1.618599	-1.323092	1.756547
C	1.591170	-3.905018	-0.664925
C	2.881487	-3.782686	-1.167684
C	0.717860	-4.845411	-1.192987
C	3.286846	-4.607684	-2.205552
C	1.140227	-5.670510	-2.223332
C	2.422683	-5.553395	-2.738273
H	-2.004358	3.887029	1.036086
H	-0.582747	4.229358	-0.880356
H	-4.143682	5.061444	-0.763848
H	-2.490943	5.624007	-0.537271
H	-3.093224	5.297255	-2.160315
H	-4.578384	2.667443	-1.479934
H	-3.529534	2.868675	-2.879223
H	-3.252989	1.539297	-1.776539
H	-2.844360	1.021263	0.311574
H	1.447572	0.721822	-2.570392
H	2.709628	1.689974	-1.803814
H	1.254705	-1.400764	-1.613336
H	2.047795	1.935665	0.949980
H	1.968238	0.443379	2.905407
H	1.579647	-1.982892	2.612922
H	3.566544	-3.056502	-0.749189
H	-0.282403	-4.927362	-0.788695
H	4.292460	-4.513750	-2.594220
H	0.456943	-6.404736	-2.629374
H	2.748086	-6.195696	-3.545110

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	1.720451
Cl2	C13	1.714908
O3	C14	1.426578
O3	C12	1.338913
O4	C12	1.201078
O5	C18	1.362937
O5	C21	1.362763
C6	C10	1.509264
C6	C8	1.506653
C6	C9	1.512763
C6	C7	1.496042
C7	C8	1.533926
C7	H27	1.084665
C7	C11	1.473070
C8	H28	1.083724
C8	C12	1.480079
C9	H31	1.090965
C9	H30	1.090766
C9	H29	1.091062
C10	H33	1.090952
C10	H32	1.091446
C10	H34	1.084639
C11	H35	1.081205
C11	C13	1.326505
C14	C15	1.504906
C14	H37	1.090601
C14	H36	1.092067
C15	C17	1.391229
C15	C16	1.386901
C16	H38	1.083010
C16	C18	1.389628
C17	C19	1.384694
C17	H39	1.082263
C18	C20	1.386341
C19	H40	1.081519
C19	C20	1.385368
C20	H41	1.081772
C21	C22	1.390198
C21	C23	1.387753
C22	H42	1.082490
C22	C24	1.386401
C23	H43	1.081986
C23	C25	1.385927
C24	H44	1.082195
C24	C26	1.387422
C25	C26	1.386930
C25	H45	1.082051
C26	H46	1.081399

Total SCF energy

	Value	Units
Total Energy	-1958.42143795	Eh
Nuclear Repulsion	2626.62084427	Eh
Electronic Energy	-4585.04228223	Eh
One Electron Energy	-7907.10022245	Eh
Two Electron Energy	3322.05794022	Eh
Potential Energy	-3911.05049274	Eh
Kinetic Energy	1952.62905479	Eh
Virial Ratio	2.00296645
Dispersion correction	-0.026299360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70561	0.84053	0.13492
y	4.97538	-4.16149	0.81389
z	-25.37652	24.76865	-0.60787
μ [Debye]			2.60471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42143795	Eh
Final Single Point Energy	-1958.44773731
Nuclear Repulsion	2626.62084427	Eh
Dispersion correction	-0.026299360	Eh

Report data

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