Permethrin_trans_CONF56_gas

Title:	Permethrin_trans_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417938
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF56_gas
Cl	3.070530	-4.704903	-0.769719
Cl	5.167096	-3.276264	-2.139752
O	-1.173206	-0.192288	-1.841176
O	-1.216192	-1.930414	-0.430007
O	-3.070718	3.543207	1.091205
C	1.498024	-0.690432	0.518750
C	1.772950	-1.858707	-0.383407
C	0.832405	-0.761710	-0.838846
C	2.531904	0.397029	0.691430
C	0.708993	-0.951737	1.778266
C	3.051515	-2.029985	-1.083296
C	-0.610409	-1.055591	-0.985718
C	3.670168	-3.184693	-1.296987
C	-2.587733	-0.247772	-1.979246
C	-3.292489	0.448641	-0.847308
C	-2.810430	1.659977	-0.366574
C	-4.460932	-0.082063	-0.315814
C	-3.499345	2.328723	0.634800
C	-5.150849	0.602712	0.672461
C	-4.672916	1.809323	1.158574
C	-1.792831	3.667080	1.548872
C	-1.151292	4.876946	1.320616
C	-1.156345	2.656959	2.260558
C	0.128916	5.076632	1.812232
C	0.125300	2.871517	2.744760
C	0.776150	4.075921	2.522429
H	1.275724	-2.776658	-0.092072
H	1.220919	-0.065730	-1.573941
H	3.052671	0.646659	-0.232360
H	2.055495	1.311912	1.048026
H	3.283180	0.100165	1.425242
H	1.395626	-1.170130	2.597665
H	0.129258	-0.070021	2.055308
H	0.021042	-1.787350	1.686845
H	3.541290	-1.146620	-1.474119
H	-2.794813	0.262073	-2.921670
H	-2.933897	-1.279136	-2.072492
H	-1.902151	2.090188	-0.771471
H	-4.830867	-1.035376	-0.671286
H	-6.060560	0.184912	1.082562
H	-5.199520	2.347686	1.935311
H	-1.661022	5.653867	0.766310
H	-1.658297	1.715964	2.446887
H	0.624191	6.021764	1.633193
H	0.614461	2.088551	3.309890
H	1.774656	4.235662	2.905907

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	1.717153
Cl2	C13	1.720300
O3	C14	1.422332
O3	C12	1.339343
O4	C12	1.200460
O5	C18	1.366381
O5	C21	1.363011
C6	C7	1.501445
C6	C10	1.509050
C6	C8	1.513670
C6	C9	1.510397
C7	H27	1.083856
C7	C8	1.515075
C7	C11	1.467620
C8	H28	1.084295
C8	C12	1.479746
C9	H29	1.089450
C9	H31	1.091340
C9	H30	1.091392
C10	H33	1.090994
C10	H32	1.091135
C10	H34	1.086224
C11	H35	1.083031
C11	C13	1.327308
C14	C15	1.504312
C14	H36	1.091324
C14	H37	1.091896
C15	C17	1.389025
C15	C16	1.389540
C16	H38	1.083510
C16	C18	1.387291
C17	C19	1.386214
C17	H39	1.082598
C18	C20	1.386140
C19	C20	1.385870
C19	H40	1.081810
C20	H41	1.081881
C21	C22	1.388326
C21	C23	1.389948
C22	H42	1.081982
C22	C24	1.385819
C23	C25	1.386759
C23	H43	1.082657
C24	H44	1.081955
C24	C26	1.387341
C25	C26	1.386948
C25	H45	1.082445
C26	H46	1.081474

Total SCF energy

	Value	Units
Total Energy	-1958.42631088	Eh
Nuclear Repulsion	2527.34991336	Eh
Electronic Energy	-4485.77622424	Eh
One Electron Energy	-7707.58029721	Eh
Two Electron Energy	3221.80407297	Eh
Potential Energy	-3911.05294763	Eh
Kinetic Energy	1952.62663674	Eh
Virial Ratio	2.00297019
Dispersion correction	-0.024568141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.82923	18.69553	-0.13370
y	27.28887	-26.39504	0.89383
z	15.91263	-15.86427	0.04837
μ [Debye]			2.30050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42631088	Eh
Final Single Point Energy	-1958.45087903
Nuclear Repulsion	2527.34991336	Eh
Dispersion correction	-0.024568141	Eh

Report data

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