Permethrin_trans_CONF16_water

Title:	Permethrin_trans_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417755
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_CONF16_water
Cl	1.961258	0.374722	-2.512241
Cl	4.212016	0.856349	-0.776809
O	-1.704163	-2.064288	1.351266
O	-1.550345	-2.520670	-0.830385
O	-2.060486	2.925634	0.280656
C	1.340818	-3.469801	-0.067279
C	1.388077	-2.078726	-0.621328
C	0.428467	-2.410695	0.515328
C	2.435493	-3.953964	0.853801
C	0.803959	-4.560513	-0.960446
C	2.512188	-1.171240	-0.368220
C	-1.020138	-2.350419	0.243085
C	2.839603	-0.127601	-1.119985
C	-3.104341	-1.786192	1.209620
C	-3.324487	-0.523438	0.426071
C	-2.608058	0.617958	0.773359
C	-4.200019	-0.493036	-0.650309
C	-2.734223	1.766831	0.007695
C	-4.353039	0.677707	-1.380961
C	-3.611648	1.805549	-1.070141
C	-0.859524	2.921730	0.945577
C	-0.649432	3.962150	1.839949
C	0.135130	1.978996	0.708635
C	0.564185	4.060780	2.504960
C	1.335219	2.079403	1.398497
C	1.558173	3.115541	2.295186
H	0.903905	-1.963384	-1.584371
H	0.715676	-2.055299	1.498055
H	2.086717	-4.818165	1.421123
H	3.310574	-4.265388	0.280830
H	2.753033	-3.201851	1.574627
H	0.316228	-5.339405	-0.371963
H	0.096220	-4.201379	-1.703086
H	1.633193	-5.024276	-1.497147
H	3.136745	-1.361069	0.496221
H	-3.625704	-2.629929	0.754105
H	-3.463845	-1.683354	2.232865
H	-1.946239	0.595580	1.629887
H	-4.750455	-1.383466	-0.926292
H	-5.034639	0.705501	-2.220762
H	-3.709826	2.710303	-1.656300
H	-1.430846	4.691882	2.009807
H	-0.014482	1.169983	0.004161
H	0.724567	4.875304	3.198879
H	2.102559	1.336105	1.231309
H	2.499427	3.184954	2.823577

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	1.721103
Cl2	C13	1.723208
O3	C14	1.434538
O3	C12	1.333352
O4	C12	1.209315
O5	C18	1.367938
O5	C21	1.372751
C6	C7	1.498097
C6	C10	1.508515
C6	C8	1.514437
C6	C9	1.510336
C7	H27	1.084056
C7	C8	1.524153
C7	C11	1.466704
C8	H28	1.083766
C8	C12	1.475197
C9	H30	1.091351
C9	H29	1.091028
C9	H31	1.089080
C10	H32	1.091268
C10	H34	1.091216
C10	H33	1.086916
C11	H35	1.083220
C11	C13	1.327228
C14	C15	1.502319
C14	H37	1.089426
C14	H36	1.091424
C15	C16	1.391641
C15	C17	1.387831
C16	C18	1.386387
C16	H38	1.082657
C17	H39	1.082595
C17	C19	1.388491
C18	C20	1.390361
C19	H40	1.081950
C19	C20	1.385026
C20	H41	1.082498
C21	C22	1.387989
C21	C23	1.390764
C22	H42	1.082575
C22	C24	1.387384
C23	H43	1.083129
C23	C25	1.387878
C24	C26	1.387622
C24	H44	1.081987
C25	C26	1.388287
C25	H45	1.081321
C26	H46	1.081654

Solvation input


CPCM Dielectric	-0.03136268Eh
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	-1958.43516590	Eh
Nuclear Repulsion	2648.36436226	Eh
Electronic Energy	-4606.79952816	Eh
One Electron Energy	-7950.70551752	Eh
Two Electron Energy	3343.90598936	Eh
Potential Energy	-3910.99808229	Eh
Kinetic Energy	1952.56291639	Eh
Virial Ratio	2.00300746
Dispersion correction	-0.026309191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.68858	12.04599	0.35741
y	-19.14056	17.89114	-1.24942
z	13.24443	-11.61262	1.63181
μ [Debye]			5.30231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4351659	Eh
Final Single Point Energy	-1958.46147509
CPCM Dielectric	-0.03136268	Eh
Nuclear Repulsion	2648.36436226	Eh
Dispersion correction	-0.026309191	Eh

Report data

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