Permethrin_cis_CONF221_gas

Title:	Permethrin_cis_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411331
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_CONF221_gas
Cl	-3.980721	-0.462503	-0.086329
Cl	-2.867077	-0.524350	-2.744110
O	1.188015	2.749983	0.929429
O	0.348879	2.874278	-1.137434
O	3.061300	-2.109280	1.626664
C	-2.299231	3.702990	0.263391
C	-2.345278	2.203803	0.229568
C	-1.109031	2.923126	0.770136
C	-3.130715	4.368662	1.335927
C	-2.236984	4.512473	-1.008675
C	-2.304757	1.439123	-1.022515
C	0.185223	2.851626	0.055032
C	-2.965291	0.309218	-1.242858
C	2.499623	2.539628	0.398256
C	2.698702	1.108062	-0.010034
C	2.767934	0.124485	0.970625
C	2.782093	0.747848	-1.347855
C	2.935908	-1.203607	0.615647
C	2.952842	-0.584431	-1.695272
C	3.032685	-1.566761	-0.723073
C	2.442310	-3.322118	1.541309
C	1.165116	-3.472772	1.014073
C	3.121550	-4.414303	2.062208
C	0.578024	-4.728801	1.009658
C	2.518226	-5.661906	2.058975
C	1.247046	-5.827196	1.529391
H	-2.938583	1.745349	1.011868
H	-1.005255	2.878854	1.847796
H	-2.716228	5.343540	1.598095
H	-4.152841	4.523284	0.986834
H	-3.179654	3.772954	2.248220
H	-1.815981	5.497918	-0.803047
H	-1.638760	4.063629	-1.794600
H	-3.246809	4.659831	-1.394516
H	-1.691241	1.803003	-1.834581
H	2.693617	3.216717	-0.435051
H	3.170022	2.805211	1.215391
H	2.697579	0.384522	2.020132
H	2.702496	1.504938	-2.116121
H	3.023312	-0.863880	-2.737960
H	3.171885	-2.603104	-1.002591
H	0.629155	-2.621067	0.615046
H	4.114175	-4.277966	2.470741
H	-0.416926	-4.844024	0.600302
H	3.050730	-6.510383	2.468011
H	0.780290	-6.802701	1.523535

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	1.721688
Cl2	C13	1.719953
O3	C14	1.430633
O3	C12	1.334351
O4	C12	1.203857
O5	C21	1.364335
O5	C18	1.363130
C6	C8	1.510482
C6	C10	1.509069
C6	C9	1.511562
C6	C7	1.500275
C7	H27	1.083598
C7	C11	1.467682
C7	C8	1.529034
C8	H28	1.083550
C8	C12	1.480398
C9	H29	1.091292
C9	H30	1.091107
C9	H31	1.090661
C10	H32	1.091159
C10	H33	1.084901
C10	H34	1.091024
C11	H35	1.080862
C11	C13	1.327231
C14	H37	1.089807
C14	H36	1.091093
C14	C15	1.501904
C15	C17	1.387975
C15	C16	1.390651
C16	H38	1.083529
C16	C18	1.384938
C17	H39	1.081551
C17	C19	1.387379
C18	C20	1.390474
C19	H40	1.081784
C19	C20	1.384384
C20	H41	1.082365
C21	C23	1.387649
C21	C22	1.389928
C22	H42	1.082533
C22	C24	1.386472
C23	H43	1.082031
C23	C25	1.385830
C24	H44	1.082023
C24	C26	1.387150
C25	H45	1.082028
C25	C26	1.386967
C26	H46	1.081437

Total SCF energy

	Value	Units
Total Energy	-1958.42552446	Eh
Nuclear Repulsion	2523.76471983	Eh
Electronic Energy	-4482.19024429	Eh
One Electron Energy	-7700.95030653	Eh
Two Electron Energy	3218.76006224	Eh
Potential Energy	-3911.04654287	Eh
Kinetic Energy	1952.62101841	Eh
Virial Ratio	2.00297267
Dispersion correction	-0.022153560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.93438	-11.82472	0.10966
y	14.71934	-14.16998	0.54936
z	9.46922	-9.00029	0.46893
μ [Debye]			1.85692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42552446	Eh
Final Single Point Energy	-1958.44767802
Nuclear Repulsion	2523.76471983	Eh
Dispersion correction	-0.022153560	Eh

Report data

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