Permethrin_cis_CONF152_gas

Title:	Permethrin_cis_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411364
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_CONF152_gas
Cl	-5.517538	3.750274	-0.860596
Cl	-4.053916	4.254027	-3.291922
O	-0.748239	-0.630848	-0.295003
O	-0.480338	1.242914	-1.481693
O	3.910597	-2.278823	1.915843
C	-1.731442	2.601615	1.035300
C	-2.884651	2.349929	0.108667
C	-1.916911	1.220673	0.441147
C	-2.061072	2.723302	2.504407
C	-0.586675	3.490548	0.615872
C	-2.963225	2.951969	-1.229086
C	-0.980121	0.656501	-0.555479
C	-4.034215	3.565841	-1.716517
C	0.193225	-1.315473	-1.126877
C	1.604975	-1.082564	-0.667643
C	2.105208	-1.816601	0.401414
C	2.409022	-0.126399	-1.279931
C	3.402828	-1.602101	0.844462
C	3.700175	0.087265	-0.823691
C	4.205988	-0.650727	0.235066
C	3.892434	-3.641613	1.930700
C	3.929746	-4.412983	0.774858
C	3.883533	-4.249532	3.179719
C	3.950302	-5.795830	0.881975
C	3.911770	-5.631273	3.269520
C	3.940006	-6.412899	2.123324
H	-3.844551	2.234707	0.598943
H	-2.313280	0.477354	1.122690
H	-2.892051	2.079548	2.794879
H	-1.200612	2.452371	3.118322
H	-2.336834	3.750094	2.749834
H	0.313867	3.232684	1.175139
H	-0.342631	3.431510	-0.439732
H	-0.832841	4.528551	0.844068
H	-2.097487	2.902248	-1.874477
H	-0.072040	-2.368164	-1.033062
H	0.067338	-1.024172	-2.170467
H	1.484661	-2.559773	0.889137
H	2.019336	0.455198	-2.103855
H	4.323680	0.831533	-1.300761
H	5.215385	-0.495652	0.592784
H	3.949618	-3.945874	-0.201019
H	3.859416	-3.635164	4.070092
H	3.981261	-6.393111	-0.019822
H	3.906036	-6.099649	4.244886
H	3.957259	-7.491592	2.197547

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	1.722459
Cl2	C13	1.719270
O3	C12	1.333748
O3	C14	1.430762
O4	C12	1.204797
O5	C18	1.365152
O5	C21	1.362992
C6	C10	1.508845
C6	C9	1.510543
C6	C7	1.500628
C6	C8	1.514733
C7	C8	1.523904
C7	H27	1.083999
C7	C11	1.469084
C8	H28	1.083574
C8	C12	1.479571
C9	H30	1.091186
C9	H31	1.091137
C9	H29	1.090559
C10	H32	1.090985
C10	H33	1.085054
C10	H34	1.090927
C11	C13	1.327195
C11	H35	1.080974
C14	H36	1.089644
C14	H37	1.090772
C14	C15	1.502724
C15	C17	1.391273
C15	C16	1.389937
C16	H38	1.084093
C16	C18	1.387847
C17	C19	1.385959
C17	H39	1.081185
C18	C20	1.386197
C19	C20	1.386162
C19	H40	1.081799
C20	H41	1.082078
C21	C22	1.390099
C21	C23	1.389134
C22	H42	1.082091
C22	C24	1.387142
C23	H43	1.082032
C23	C25	1.384944
C24	C26	1.386300
C24	H44	1.082100
C25	C26	1.387624
C25	H45	1.082011
C26	H46	1.081381

Total SCF energy

	Value	Units
Total Energy	-1958.42561572	Eh
Nuclear Repulsion	2419.63194672	Eh
Electronic Energy	-4378.05756244	Eh
One Electron Energy	-7492.42480698	Eh
Two Electron Energy	3114.36724453	Eh
Potential Energy	-3911.04092690	Eh
Kinetic Energy	1952.61531117	Eh
Virial Ratio	2.00297565
Dispersion correction	-0.021695231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.61070	-28.15175	0.45895
y	-19.75205	18.99975	-0.75230
z	19.81050	-19.15521	0.65529
μ [Debye]			2.79136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42561572	Eh
Final Single Point Energy	-1958.44731095
Nuclear Repulsion	2419.63194672	Eh
Dispersion correction	-0.021695231	Eh

Report data

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