Permethrin_cis_CONF192_gas

Title:	Permethrin_cis_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418159
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_CONF192_gas
Cl	-5.210257	4.145265	-0.833906
Cl	-2.990680	5.976827	-0.654100
O	-0.202772	0.077485	-1.735020
O	0.028564	1.934190	-0.512963
O	2.957057	-3.827888	0.013240
C	-2.665222	1.021401	0.782881
C	-3.067630	1.919495	-0.349906
C	-2.079595	0.784626	-0.592866
C	-3.688308	0.005431	1.234030
C	-1.825965	1.554256	1.917667
C	-2.672523	3.333725	-0.406093
C	-0.653617	1.025196	-0.911637
C	-3.515719	4.339407	-0.604927
C	1.175876	0.126557	-2.114381
C	2.063027	-0.489668	-1.070611
C	2.112314	-1.872908	-0.952065
C	2.823609	0.299671	-0.216393
C	2.926511	-2.466537	0.001157
C	3.638233	-0.301107	0.730568
C	3.701434	-1.680749	0.846503
C	3.261893	-4.493740	1.166395
C	2.568202	-4.255180	2.346390
C	4.252156	-5.462246	1.113478
C	2.878866	-4.993375	3.477000
C	4.546501	-6.201416	2.249828
C	3.866589	-5.967682	3.435008
H	-4.048322	1.716799	-0.764865
H	-2.496138	-0.059873	-1.129017
H	-4.292029	-0.366394	0.405280
H	-3.203296	-0.852513	1.702757
H	-4.367422	0.446529	1.965501
H	-2.477256	2.013938	2.662787
H	-1.288526	0.739110	2.404576
H	-1.091795	2.294033	1.615471
H	-1.630621	3.590893	-0.275134
H	1.223397	-0.445343	-3.040790
H	1.479088	1.151694	-2.331636
H	1.524462	-2.503774	-1.608281
H	2.773565	1.377394	-0.288640
H	4.239793	0.311253	1.389230
H	4.352286	-2.134579	1.582176
H	1.791351	-3.501912	2.379167
H	4.779540	-5.635600	0.184683
H	2.338396	-4.809586	4.396070
H	5.316788	-6.959980	2.206262
H	4.101044	-6.543265	4.320054

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	1.720925
Cl2	C13	1.720241
O3	C12	1.333933
O3	C14	1.430732
O4	C12	1.204401
O5	C21	1.366035
O5	C18	1.361747
C6	C9	1.510773
C6	C8	1.513837
C6	C10	1.508650
C6	C7	1.500570
C7	C11	1.469460
C7	H27	1.083990
C7	C8	1.524195
C8	C12	1.480845
C8	H28	1.083579
C9	H29	1.090669
C9	H30	1.091334
C9	H31	1.091244
C10	H34	1.085172
C10	H32	1.091188
C10	H33	1.091047
C11	H35	1.081132
C11	C13	1.327370
C14	H37	1.090891
C14	H36	1.089753
C14	C15	1.502074
C15	C16	1.389185
C15	C17	1.389687
C16	C18	1.387063
C16	H38	1.083596
C17	H39	1.081301
C17	C19	1.386103
C18	C20	1.390172
C19	H40	1.081987
C19	C20	1.385946
C20	H41	1.082028
C21	C23	1.386155
C21	C22	1.389427
C22	H42	1.082582
C22	C24	1.385541
C23	C25	1.387192
C23	H43	1.082056
C24	C26	1.388032
C24	H44	1.081932
C25	C26	1.386205
C25	H45	1.081970
C26	H46	1.081467

Total SCF energy

	Value	Units
Total Energy	-1958.42569232	Eh
Nuclear Repulsion	2417.75589425	Eh
Electronic Energy	-4376.18158656	Eh
One Electron Energy	-7488.73463718	Eh
Two Electron Energy	3112.55305062	Eh
Potential Energy	-3911.04043639	Eh
Kinetic Energy	1952.61474407	Eh
Virial Ratio	2.00297598
Dispersion correction	-0.021584919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.56241	-19.21325	0.34916
y	-33.52210	32.32602	-1.19608
z	15.56993	-15.08712	0.48281
μ [Debye]			3.39654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42569232	Eh
Final Single Point Energy	-1958.44727724
Nuclear Repulsion	2417.75589425	Eh
Dispersion correction	-0.021584919	Eh

Report data

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