Permethrin_trans_CONF53_water

Title:	Permethrin_trans_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410906
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_CONF53_water
Cl	2.813995	-4.882395	-0.467819
Cl	4.988041	-3.717346	-1.963328
O	-1.045778	-0.069886	-1.853672
O	-1.267933	-1.674174	-0.314235
O	-3.066842	3.586427	1.169847
C	1.578356	-0.700007	0.553010
C	1.723313	-1.926931	-0.299992
C	0.893135	-0.755779	-0.796351
C	2.719017	0.282718	0.666022
C	0.787354	-0.828419	1.832331
C	2.973236	-2.241398	-1.000889
C	-0.567495	-0.906640	-0.932372
C	3.508876	-3.449296	-1.121250
C	-2.459251	-0.060669	-2.069591
C	-3.207227	0.588667	-0.939860
C	-2.743721	1.779194	-0.390043
C	-4.390471	0.027987	-0.474053
C	-3.462567	2.388458	0.628504
C	-5.110877	0.660246	0.528856
C	-4.648165	1.839016	1.093467
C	-1.749830	3.772628	1.509166
C	-0.983897	2.764536	2.081819
C	-1.219615	5.039530	1.310221
C	0.327418	3.035756	2.446079
C	0.090360	5.298152	1.688437
C	0.871575	4.298452	2.251886
H	1.145456	-2.778586	0.040671
H	1.353185	-0.140528	-1.560921
H	3.458578	-0.071180	1.385945
H	3.228106	0.460875	-0.280030
H	2.345849	1.245350	1.019884
H	0.105347	-1.674698	1.836044
H	1.475858	-0.961780	2.667909
H	0.208230	0.074777	2.026190
H	3.511216	-1.423301	-1.464854
H	-2.588888	0.510413	-2.988356
H	-2.829556	-1.070445	-2.253866
H	-1.830720	2.233332	-0.756133
H	-4.749859	-0.901784	-0.897005
H	-6.032419	0.222843	0.888814
H	-5.199747	2.328509	1.885620
H	-1.398193	1.778109	2.249114
H	-1.829294	5.816376	0.866700
H	0.924162	2.250255	2.891540
H	0.501125	6.287036	1.533094
H	1.894174	4.501275	2.540399

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	1.721512
Cl2	C13	1.723042
O3	C12	1.333306
O3	C14	1.429899
O4	C12	1.209055
O5	C21	1.372709
O5	C18	1.372873
C6	C7	1.501322
C6	C10	1.509581
C6	C8	1.514402
C6	C9	1.509844
C7	H27	1.084106
C7	C8	1.518935
C7	C11	1.467124
C8	H28	1.083858
C8	C12	1.474687
C9	H30	1.089002
C9	H29	1.091093
C9	H31	1.091390
C10	H32	1.086893
C10	H33	1.090877
C10	H34	1.090288
C11	C13	1.326806
C11	H35	1.083498
C14	H36	1.089527
C14	C15	1.502464
C14	H37	1.091206
C15	C17	1.389750
C15	C16	1.390860
C16	H38	1.083436
C16	C18	1.387581
C17	H39	1.082831
C17	C19	1.387286
C18	C20	1.386982
C19	H40	1.081726
C19	C20	1.386502
C20	H41	1.082290
C21	C23	1.387713
C21	C22	1.389545
C22	H42	1.082898
C22	C24	1.387729
C23	C25	1.387792
C23	H43	1.082547
C24	H44	1.082382
C24	C26	1.388603
C25	H45	1.082012
C25	C26	1.388226
C26	H46	1.081705

Solvation input


CPCM Dielectric	-0.03169308Eh
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	-1958.43631980	Eh
Nuclear Repulsion	2525.68113734	Eh
Electronic Energy	-4484.11745713	Eh
One Electron Energy	-7704.86874328	Eh
Two Electron Energy	3220.75128615	Eh
Potential Energy	-3911.00242644	Eh
Kinetic Energy	1952.56610665	Eh
Virial Ratio	2.00300641
Dispersion correction	-0.024593807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.59888	16.98185	0.38297
y	29.32683	-28.01187	1.31496
z	13.64731	-13.96712	-0.31980
μ [Debye]			3.57488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4363198	Eh
Final Single Point Energy	-1958.4609136
CPCM Dielectric	-0.03169308	Eh
Nuclear Repulsion	2525.68113734	Eh
Dispersion correction	-0.024593807	Eh

Report data

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