Permethrin_trans_CONF134_water

Title:	Permethrin_trans_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417764
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_CONF134_water
Cl	4.994159	-2.075145	-0.955819
Cl	5.119185	-4.904214	-0.411304
O	-0.922491	-1.486252	1.301487
O	0.478326	-0.125578	0.214038
O	-2.973305	3.731224	-0.405684
C	0.612703	-2.630809	-1.698705
C	1.875849	-2.483760	-0.899396
C	0.537464	-2.484833	-0.191113
C	0.222709	-3.979795	-2.252379
C	0.214408	-1.490158	-2.602689
C	2.790974	-3.607815	-0.674643
C	0.057824	-1.238122	0.435766
C	4.115467	-3.529294	-0.677722
C	-1.550948	-0.361172	1.929070
C	-2.452285	0.367437	0.973751
C	-2.270582	1.725013	0.748037
C	-3.471150	-0.315499	0.314446
C	-3.125443	2.401544	-0.114060
C	-4.301212	0.365728	-0.561508
C	-4.141333	1.727397	-0.775142
C	-2.498210	4.597327	0.549003
C	-1.558827	5.534293	0.143700
C	-2.977232	4.587247	1.853493
C	-1.096199	6.473420	1.055472
C	-2.495890	5.523266	2.757105
C	-1.555817	6.468306	2.364827
H	2.343028	-1.508866	-0.975484
H	0.269120	-3.391880	0.338753
H	-0.842969	-3.993507	-2.484857
H	0.764933	-4.182159	-3.177388
H	0.415965	-4.800621	-1.563467
H	0.608389	-0.528193	-2.285688
H	0.589513	-1.678317	-3.609189
H	-0.871552	-1.408452	-2.667266
H	2.360382	-4.583636	-0.483412
H	-2.125555	-0.791980	2.747439
H	-0.804873	0.307045	2.361069
H	-1.460953	2.244660	1.245962
H	-3.620593	-1.374189	0.485800
H	-5.093369	-0.162332	-1.075573
H	-4.796244	2.261164	-1.451853
H	-1.197159	5.531794	-0.876854
H	-3.717966	3.861843	2.166843
H	-0.365969	7.206796	0.737937
H	-2.866170	5.514049	3.773818
H	-1.187438	7.197029	3.074513

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	1.721623
Cl2	C13	1.723030
O3	C12	1.331187
O3	C14	1.433396
O4	C12	1.209851
O5	C18	1.369759
O5	C21	1.373782
C6	C7	1.502017
C6	C9	1.509441
C6	C8	1.516510
C6	C10	1.508944
C7	H27	1.083727
C7	C8	1.514246
C7	C11	1.466788
C8	H28	1.084205
C8	C12	1.475575
C9	H31	1.088900
C9	H29	1.090827
C9	H30	1.091146
C10	H33	1.090481
C10	H34	1.090942
C10	H32	1.086778
C11	C13	1.326822
C11	H35	1.083608
C14	H36	1.088805
C14	C15	1.501970
C14	H37	1.090763
C15	C16	1.388155
C15	C17	1.392541
C16	C18	1.389854
C16	H38	1.083264
C17	H39	1.082830
C17	C19	1.385774
C18	C20	1.386916
C19	C20	1.387567
C19	H40	1.081953
C20	H41	1.082476
C21	C23	1.389697
C21	C22	1.387305
C22	C24	1.388277
C22	H42	1.082747
C23	C25	1.387205
C23	H43	1.083091
C24	C26	1.387691
C24	H44	1.082545
C25	C26	1.389503
C25	H45	1.082080
C26	H46	1.081848

Solvation input


CPCM Dielectric	-0.03144987Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43625403	Eh
Nuclear Repulsion	2434.81021470	Eh
Electronic Energy	-4393.24646873	Eh
One Electron Energy	-7523.87228848	Eh
Two Electron Energy	3130.62581975	Eh
Potential Energy	-3911.00339303	Eh
Kinetic Energy	1952.56713900	Eh
Virial Ratio	2.00300585
Dispersion correction	-0.021923160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.09628	32.53031	-1.56596
y	14.59157	-15.54915	-0.95758
z	-1.54268	2.11626	0.57358
μ [Debye]			4.88806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43625403	Eh
Final Single Point Energy	-1958.45817719
CPCM Dielectric	-0.03144987	Eh
Nuclear Repulsion	2434.8102147	Eh
Dispersion correction	-0.021923160	Eh

Report data

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