Permethrin_cis_CONF196_gas

Title:	Permethrin_cis_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411341
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_CONF196_gas
Cl	-5.124729	4.148071	-1.503698
Cl	-3.144638	5.995714	-0.515706
O	0.146956	0.404868	-1.629903
O	-0.019202	2.071006	-0.147723
O	3.393043	-3.699801	-0.334282
C	-2.868160	0.905471	0.366161
C	-3.060777	1.932878	-0.710077
C	-1.975618	0.872164	-0.856065
C	-3.902573	-0.192701	0.440974
C	-2.342309	1.308102	1.721511
C	-2.748907	3.352736	-0.498257
C	-0.533551	1.204991	-0.809055
C	-3.565955	4.353287	-0.802137
C	1.568503	0.562313	-1.700033
C	2.264143	-0.272502	-0.663291
C	2.501980	-1.616987	-0.919869
C	2.655753	0.272442	0.554505
C	3.139783	-2.409901	0.022670
C	3.290934	-0.527198	1.492061
C	3.542158	-1.866187	1.236974
C	3.425107	-4.684629	0.610359
C	2.432006	-4.812384	1.574132
C	4.461205	-5.604347	0.541669
C	2.490158	-5.865103	2.473623
C	4.501494	-6.658392	1.441653
C	3.521529	-6.791378	2.413654
H	-3.908542	1.757285	-1.362150
H	-2.209358	0.094539	-1.573568
H	-4.750588	0.122971	1.050684
H	-4.286200	-0.464089	-0.543230
H	-3.481125	-1.092378	0.892524
H	-1.893350	0.448714	2.221882
H	-1.594832	2.094183	1.689792
H	-3.169859	1.657231	2.340943
H	-1.796164	3.618185	-0.061647
H	1.835090	0.226546	-2.701813
H	1.843702	1.613528	-1.608165
H	2.202935	-2.058801	-1.862975
H	2.461899	1.314868	0.767116
H	3.605408	-0.102562	2.436227
H	4.053235	-2.473417	1.972560
H	1.618699	-4.099378	1.619526
H	5.224310	-5.492516	-0.217306
H	1.715628	-5.964789	3.222491
H	5.309829	-7.375316	1.384114
H	3.557774	-7.612512	3.116484

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	1.721650
Cl2	C13	1.719627
O3	C12	1.333071
O3	C14	1.431958
O4	C12	1.204947
O5	C18	1.362130
O5	C21	1.365013
C6	C9	1.510493
C6	C8	1.513796
C6	C10	1.508511
C6	C7	1.500318
C7	C11	1.469057
C7	H27	1.083853
C7	C8	1.524466
C8	C12	1.480723
C8	H28	1.083580
C9	H31	1.091299
C9	H29	1.091112
C9	H30	1.090632
C10	H34	1.091066
C10	H33	1.085196
C10	H32	1.091093
C11	H35	1.081115
C11	C13	1.327032
C14	H37	1.090517
C14	H36	1.089666
C14	C15	1.501887
C15	C17	1.390449
C15	C16	1.389258
C16	C18	1.387042
C16	H38	1.083548
C17	H39	1.081404
C17	C19	1.386323
C18	C20	1.389987
C19	C20	1.386028
C19	H40	1.081970
C20	H41	1.082134
C21	C23	1.387119
C21	C22	1.389759
C22	C24	1.385887
C22	H42	1.082546
C23	C25	1.386580
C23	H43	1.082071
C24	H44	1.081960
C24	C26	1.387555
C25	C26	1.386652
C25	H45	1.081987
C26	H46	1.081455

Total SCF energy

	Value	Units
Total Energy	-1958.42593520	Eh
Nuclear Repulsion	2406.43274706	Eh
Electronic Energy	-4364.85868226	Eh
One Electron Energy	-7466.02814963	Eh
Two Electron Energy	3101.16946737	Eh
Potential Energy	-3911.03785613	Eh
Kinetic Energy	1952.61192093	Eh
Virial Ratio	2.00297756
Dispersion correction	-0.021407965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.29098	-17.04084	0.25013
y	-35.84014	34.55413	-1.28600
z	14.55848	-14.18414	0.37434
μ [Debye]			3.46328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4259352	Eh
Final Single Point Energy	-1958.44734316
Nuclear Repulsion	2406.43274706	Eh
Dispersion correction	-0.021407965	Eh

Report data

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