Permethrin_trans_CONF519_gas

Title:	Permethrin_trans_CONF519_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417944
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_CONF519_gas
Cl	2.537341	-5.270233	-3.162469
Cl	4.744796	-3.504943	-3.734700
O	-0.756191	-0.786150	-0.185126
O	-1.017468	-3.000345	-0.347316
O	-2.609108	3.324780	2.569350
C	1.966927	-2.997199	0.641489
C	1.892786	-3.256582	-0.835609
C	1.180045	-2.056452	-0.245984
C	3.235973	-2.436759	1.239022
C	1.264792	-3.965541	1.562189
C	3.037855	-3.046449	-1.729050
C	-0.302268	-2.036707	-0.265851
C	3.384772	-3.838692	-2.736175
C	-2.176483	-0.612197	-0.200557
C	-2.450064	0.854973	-0.072516
C	-2.387264	1.461632	1.174954
C	-2.744751	1.621717	-1.192745
C	-2.632213	2.820506	1.305695
C	-2.988108	2.979457	-1.056006
C	-2.937499	3.588714	0.187400
C	-2.293339	4.637490	2.777826
C	-1.129845	5.195599	2.262841
C	-3.143984	5.389273	3.573365
C	-0.827242	6.517294	2.548267
C	-2.824268	6.708250	3.859601
C	-1.670377	7.279186	3.345142
H	1.229710	-4.067445	-1.114149
H	1.639724	-1.087578	-0.407077
H	3.704203	-1.674093	0.617910
H	3.025858	-1.979058	2.206718
H	3.967887	-3.230354	1.397732
H	0.381987	-4.414838	1.115031
H	1.949166	-4.770894	1.833704
H	0.959316	-3.468346	2.484793
H	3.657602	-2.172654	-1.570353
H	-2.592090	-1.008844	-1.129823
H	-2.628368	-1.170451	0.622755
H	-2.155823	0.879973	2.059128
H	-2.789305	1.157739	-2.169869
H	-3.228774	3.574877	-1.926625
H	-3.143151	4.646771	0.282150
H	-0.464616	4.601394	1.649345
H	-4.044208	4.937040	3.968223
H	0.079845	6.951601	2.149296
H	-3.487625	7.292730	4.483249
H	-1.426647	8.309375	3.566372

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	1.717316
Cl2	C13	1.719914
O3	C12	1.332837
O3	C14	1.430988
O4	C12	1.202807
O5	C21	1.366155
O5	C18	1.360753
C6	C9	1.510502
C6	C8	1.513868
C6	C7	1.501531
C6	C10	1.509426
C7	C11	1.467507
C7	H27	1.083860
C7	C8	1.515246
C8	H28	1.084423
C8	C12	1.482578
C9	H29	1.089348
C9	H30	1.090905
C9	H31	1.091183
C10	H33	1.091184
C10	H34	1.091658
C10	H32	1.086813
C11	C13	1.327517
C11	H35	1.082954
C14	C15	1.497942
C14	H37	1.092561
C14	H36	1.092517
C15	C16	1.388582
C15	C17	1.389118
C16	H38	1.083354
C16	C18	1.386951
C17	C19	1.386138
C17	H39	1.082604
C18	C20	1.390657
C19	C20	1.385573
C19	H40	1.081861
C20	H41	1.082014
C21	C22	1.389393
C21	C23	1.386238
C22	C24	1.385610
C22	H42	1.082583
C23	C25	1.387029
C23	H43	1.082049
C24	H44	1.081946
C24	C26	1.387936
C25	C26	1.386398
C25	H45	1.081941
C26	H46	1.081497

Total SCF energy

	Value	Units
Total Energy	-1958.42701110	Eh
Nuclear Repulsion	2354.49875877	Eh
Electronic Energy	-4312.92576987	Eh
One Electron Energy	-7361.94878378	Eh
Two Electron Energy	3049.02301391	Eh
Potential Energy	-3911.04721227	Eh
Kinetic Energy	1952.62020117	Eh
Virial Ratio	2.00297386
Dispersion correction	-0.020331016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.20018	15.27186	0.07167
y	24.54880	-23.17973	1.36907
z	28.06998	-27.45523	0.61474
μ [Debye]			3.81896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4270111	Eh
Final Single Point Energy	-1958.44734212
Nuclear Repulsion	2354.49875877	Eh
Dispersion correction	-0.020331016	Eh

Report data

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