Permethrin_trans_CONF246_gas

Title:	Permethrin_trans_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417993
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_CONF246_gas
Cl	3.220091	-1.117170	-2.949345
Cl	5.117877	-0.851804	-0.792416
O	-1.618164	-2.264682	0.905238
O	-1.361494	-2.481530	-1.308064
O	-2.409879	2.809913	2.047144
C	1.125631	-4.178385	-0.412721
C	1.551454	-2.820126	-0.889488
C	0.467438	-2.942417	0.162881
C	2.014809	-4.953871	0.531270
C	0.390947	-5.066951	-1.386761
C	2.844818	-2.230648	-0.524715
C	-0.913948	-2.542091	-0.193974
C	3.615675	-1.501599	-1.322662
C	-2.963990	-1.816032	0.726750
C	-3.022113	-0.355236	0.384293
C	-2.659333	0.586576	1.341121
C	-3.418812	0.067567	-0.876757
C	-2.713198	1.938390	1.043715
C	-3.472914	1.423184	-1.165943
C	-3.125064	2.366192	-0.213697
C	-1.692882	3.939352	1.779219
C	-2.050611	5.093576	2.461243
C	-0.610495	3.943248	0.907213
C	-1.317739	6.254837	2.272160
C	0.106408	5.114793	0.720242
C	-0.240681	6.274044	1.398562
H	1.180046	-2.553712	-1.872335
H	0.749525	-2.707739	1.183239
H	2.812886	-5.456187	-0.017831
H	2.479022	-4.330887	1.295163
H	1.435389	-5.718907	1.050462
H	-0.200516	-4.509336	-2.108239
H	1.109999	-5.672918	-1.940554
H	-0.277484	-5.749564	-0.858378
H	3.213717	-2.390687	0.480921
H	-3.472866	-2.414284	-0.030744
H	-3.444059	-2.004751	1.687132
H	-2.341311	0.277079	2.329636
H	-3.675728	-0.661580	-1.633292
H	-3.791343	1.752498	-2.146057
H	-3.178273	3.422140	-0.445149
H	-2.894600	5.072770	3.138196
H	-0.323614	3.041199	0.382170
H	-1.598179	7.152153	2.807711
H	0.950639	5.114885	0.043193
H	0.325801	7.183202	1.249886

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	1.717664
Cl2	C13	1.720467
O3	C14	1.429823
O3	C12	1.334595
O4	C12	1.202149
O5	C21	1.364368
O5	C18	1.363240
C6	C9	1.511005
C6	C8	1.513986
C6	C10	1.509326
C6	C7	1.501166
C7	C8	1.515759
C7	C11	1.467424
C7	H27	1.083932
C8	H28	1.084333
C8	C12	1.481835
C9	H30	1.089557
C9	H29	1.091220
C9	H31	1.091132
C10	H33	1.091292
C10	H32	1.086873
C10	H34	1.091764
C11	C13	1.327574
C11	H35	1.083053
C14	C15	1.501526
C14	H37	1.090144
C14	H36	1.091172
C15	C16	1.390733
C15	C17	1.387941
C16	H38	1.083554
C16	C18	1.385191
C17	C19	1.387174
C17	H39	1.081668
C18	C20	1.390587
C19	C20	1.384571
C19	H40	1.081882
C20	H41	1.082325
C21	C22	1.387573
C21	C23	1.389954
C22	C24	1.386139
C22	H42	1.082135
C23	H43	1.082434
C23	C25	1.386155
C24	H44	1.081960
C24	C26	1.386938
C25	H45	1.082184
C25	C26	1.387246
C26	H46	1.081469

Total SCF energy

	Value	Units
Total Energy	-1958.42683516	Eh
Nuclear Repulsion	2452.91832142	Eh
Electronic Energy	-4411.34515658	Eh
One Electron Energy	-7559.11341080	Eh
Two Electron Energy	3147.76825423	Eh
Potential Energy	-3911.04613194	Eh
Kinetic Energy	1952.61929678	Eh
Virial Ratio	2.00297423
Dispersion correction	-0.021263441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74808	21.47318	-0.27489
y	-7.48821	7.09650	-0.39171
z	10.21217	-9.68908	0.52310
μ [Debye]			1.80204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42683516	Eh
Final Single Point Energy	-1958.4480986
Nuclear Repulsion	2452.91832142	Eh
Dispersion correction	-0.021263441	Eh

Report data

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