Permethrin_cis_CONF110_gas

Title:	Permethrin_cis_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460977
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF110_gas
Cl	-5.327719	2.032239	0.236274
Cl	-4.747670	-0.784935	0.425400
O	1.201392	2.283985	1.492527
O	0.049799	0.490504	0.826773
O	3.662747	-2.398836	-0.829687
C	-1.221219	2.693834	-1.058129
C	-2.223933	2.380663	0.016002
C	-0.789114	2.699259	0.395311
C	-1.330481	4.048864	-1.715495
C	-0.747244	1.615979	-2.001715
C	-2.816226	1.043887	0.169652
C	0.157656	1.686420	0.913051
C	-4.118599	0.808044	0.263201
C	2.275014	1.438659	1.914875
C	3.007089	0.849673	0.742044
C	2.998539	-0.522114	0.538723
C	3.662451	1.680796	-0.159935
C	3.624029	-1.063190	-0.577002
C	4.300517	1.131521	-1.260229
C	4.278518	-0.236342	-1.479693
C	2.642191	-3.221287	-0.445905
C	2.995343	-4.486882	0.000378
C	1.304467	-2.855256	-0.540497
C	2.005500	-5.390467	0.353683
C	0.326257	-3.764672	-0.169132
C	0.667699	-5.032971	0.277248
H	-2.906065	3.191842	0.244203
H	-0.638761	3.683597	0.823352
H	-2.038628	4.014889	-2.544995
H	-1.672961	4.815888	-1.019956
H	-0.365242	4.367023	-2.113070
H	-1.438329	1.536735	-2.842179
H	0.235922	1.869144	-2.401756
H	-0.669645	0.633124	-1.545896
H	-2.163318	0.184249	0.211064
H	2.924381	2.096320	2.492377
H	1.908187	0.654863	2.580846
H	2.475169	-1.160311	1.238915
H	3.671268	2.752611	-0.006163
H	4.814598	1.773551	-1.963216
H	4.764864	-0.669184	-2.343896
H	4.041526	-4.756336	0.063401
H	1.021422	-1.868746	-0.884150
H	2.285716	-6.377138	0.698783
H	-0.713861	-3.473749	-0.234331
H	-0.102694	-5.736340	0.562432

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	1.720857
Cl2	C13	1.720355
O3	C14	1.430251
O3	C12	1.335014
O4	C12	1.203865
O5	C21	1.365741
O5	C18	1.359889
C6	C9	1.510025
C6	C7	1.502421
C6	C8	1.516322
C6	C10	1.508900
C7	C8	1.517921
C7	H27	1.084155
C7	C11	1.470166
C8	C12	1.479956
C8	H28	1.083857
C9	H30	1.090593
C9	H29	1.091191
C9	H31	1.091319
C10	H32	1.090989
C10	H34	1.086184
C10	H33	1.091211
C11	H35	1.080269
C11	C13	1.326857
C14	C15	1.502788
C14	H36	1.089818
C14	H37	1.091978
C15	C16	1.386799
C15	C17	1.390622
C16	H38	1.082349
C16	C18	1.388828
C17	H39	1.082825
C17	C19	1.385452
C18	C20	1.388123
C19	C20	1.385532
C19	H40	1.081976
C20	H41	1.082003
C21	C22	1.387666
C21	C23	1.390119
C22	H42	1.082163
C22	C24	1.386030
C23	H43	1.082319
C23	C25	1.386306
C24	C26	1.386852
C24	H44	1.082190
C25	C26	1.387235
C25	H45	1.082004
C26	H46	1.081463

Total SCF energy

	Value	Units
Total Energy	-1958.42474788	Eh
Nuclear Repulsion	2546.72795698	Eh
Electronic Energy	-4505.15270486	Eh
One Electron Energy	-7746.76132138	Eh
Two Electron Energy	3241.60861652	Eh
Potential Energy	-3911.04657443	Eh
Kinetic Energy	1952.62182655	Eh
Virial Ratio	2.00297186
Dispersion correction	-0.023823103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.52097	-27.84300	0.67797
y	5.24011	-4.29784	0.94227
z	-8.97799	8.89098	-0.08701
μ [Debye]			2.95887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42474788	Eh
Final Single Point Energy	-1958.44857099
Nuclear Repulsion	2546.72795698	Eh
Dispersion correction	-0.023823103	Eh

Report data

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