Permethrin_trans_CONF509_gas

Title:	Permethrin_trans_CONF509_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411131
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_CONF509_gas
Cl	2.674779	-3.563034	1.537327
Cl	4.388264	-5.338958	0.040478
O	-0.838716	-1.468141	0.687255
O	0.729641	0.063208	0.231349
O	-2.539208	3.724721	-0.789919
C	1.269348	-1.853537	-2.196893
C	2.307614	-2.031008	-1.137220
C	0.851641	-2.109180	-0.758500
C	1.007291	-2.994153	-3.151668
C	1.089611	-0.493378	-2.825192
C	3.158487	-3.240068	-1.078990
C	0.273618	-1.040624	0.086546
C	3.375084	-3.950469	0.019774
C	-1.561560	-0.525782	1.481020
C	-2.436986	0.347895	0.628143
C	-2.066304	1.656178	0.349834
C	-3.611540	-0.166452	0.087092
C	-2.878525	2.449039	-0.452087
C	-4.406870	0.626558	-0.722643
C	-4.049682	1.938927	-0.991316
C	-1.979062	4.549988	0.141565
C	-2.434488	4.601766	1.453901
C	-0.961682	5.391747	-0.283898
C	-1.857134	5.499503	2.338066
C	-0.401111	6.292162	0.608787
C	-0.840742	6.347724	1.922939
H	2.800895	-1.115972	-0.817481
H	0.448722	-3.097592	-0.570600
H	1.690810	-2.950859	-4.002292
H	1.124146	-3.970760	-2.680759
H	-0.009022	-2.936454	-3.543954
H	1.338889	0.321368	-2.150485
H	1.730451	-0.408386	-3.704584
H	0.058589	-0.351824	-3.153953
H	3.663879	-3.558030	-1.983778
H	-2.167063	-1.136898	2.150553
H	-0.879889	0.070830	2.089366
H	-1.137580	2.047411	0.745315
H	-3.903744	-1.187273	0.299812
H	-5.321609	0.227878	-1.140678
H	-4.669658	2.568972	-1.615402
H	-3.234832	3.952054	1.784081
H	-0.618974	5.338028	-1.308869
H	-2.212793	5.538209	3.359489
H	0.391638	6.947777	0.273459
H	-0.396312	7.047099	2.617865

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	1.715663
Cl2	C13	1.718972
O3	C14	1.428498
O3	C12	1.334507
O4	C12	1.203067
O5	C21	1.364731
O5	C18	1.362582
C6	C7	1.494122
C6	C10	1.509005
C6	C9	1.510389
C6	C8	1.519476
C7	H27	1.087589
C7	C11	1.479595
C7	C8	1.506452
C8	H28	1.083794
C8	C12	1.479873
C9	H30	1.090491
C9	H31	1.090921
C9	H29	1.092078
C10	H34	1.091388
C10	H32	1.086821
C10	H33	1.091435
C11	C13	1.326223
C11	H35	1.084049
C14	H37	1.091195
C14	C15	1.502359
C14	H36	1.090124
C15	C16	1.387972
C15	C17	1.391713
C16	H38	1.082588
C16	C18	1.389751
C17	H39	1.082917
C17	C19	1.384589
C18	C20	1.386575
C19	C20	1.386391
C19	H40	1.081872
C20	H41	1.082040
C21	C22	1.390079
C21	C23	1.387314
C22	H42	1.082449
C22	C24	1.386008
C23	C25	1.386317
C23	H43	1.082081
C24	H44	1.082264
C24	C26	1.387394
C25	H45	1.082001
C25	C26	1.386852
C26	H46	1.081465

Total SCF energy

	Value	Units
Total Energy	-1958.42499610	Eh
Nuclear Repulsion	2484.65755725	Eh
Electronic Energy	-4443.08255335	Eh
One Electron Energy	-7622.80129151	Eh
Two Electron Energy	3179.71873816	Eh
Potential Energy	-3911.05422198	Eh
Kinetic Energy	1952.62922588	Eh
Virial Ratio	2.00296819
Dispersion correction	-0.022802134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.23219	19.74553	-0.48666
y	24.88385	-25.01020	-0.12635
z	-14.26077	13.92488	-0.33589
μ [Debye]			1.53695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4249961	Eh
Final Single Point Energy	-1958.44779823
Nuclear Repulsion	2484.65755725	Eh
Dispersion correction	-0.022802134	Eh

Report data

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