Permethrin_trans_CONF3_water

Title:	Permethrin_trans_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410920
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_CONF3_water
Cl	3.596443	0.305118	-1.225955
Cl	4.303095	0.532975	1.560634
O	-2.017178	-2.193793	0.149857
O	-0.914243	-2.025323	-1.795802
O	-2.457017	2.961365	-0.231878
C	1.368012	-3.423967	-0.148976
C	1.625060	-1.948694	-0.252272
C	0.276556	-2.448587	0.237097
C	1.973575	-4.213383	0.986706
C	1.282157	-4.213858	-1.432054
C	2.487021	-1.232551	0.694230
C	-0.914805	-2.205016	-0.599509
C	3.342065	-0.269062	0.375594
C	-3.283458	-1.889850	-0.449092
C	-3.704084	-0.489556	-0.101705
C	-2.851982	0.584725	-0.341335
C	-4.959515	-0.260293	0.449570
C	-3.251656	1.868250	-0.000749
C	-5.362431	1.033837	0.749735
C	-4.509256	2.104567	0.538599
C	-1.102534	2.888015	-0.015642
C	-0.553533	2.189096	1.053588
C	-0.290994	3.604750	-0.883594
C	0.821987	2.204624	1.237678
C	1.081238	3.622663	-0.677812
C	1.644886	2.920547	0.378142
H	1.622040	-1.564660	-1.265931
H	0.098638	-2.368447	1.303289
H	3.015103	-4.455262	0.768274
H	1.942213	-3.687488	1.939786
H	1.435606	-5.153656	1.116640
H	0.576183	-5.039978	-1.330459
H	0.984154	-3.615249	-2.289160
H	2.259515	-4.643326	-1.658210
H	2.420947	-1.497483	1.742765
H	-3.245935	-2.033328	-1.529232
H	-3.992162	-2.609990	-0.041955
H	-1.881609	0.429971	-0.797134
H	-5.623149	-1.093205	0.644661
H	-6.342969	1.209383	1.172108
H	-4.812230	3.113322	0.788252
H	-1.182400	1.638728	1.741646
H	-0.731290	4.147993	-1.710081
H	1.248556	1.659464	2.069718
H	1.711338	4.185497	-1.353954
H	2.715222	2.934421	0.531539

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	1.720276
Cl2	C13	1.723706
O3	C14	1.433383
O3	C12	1.333005
O4	C12	1.209714
O5	C21	1.373595
O5	C18	1.371048
C6	C8	1.513834
C6	C7	1.501058
C6	C9	1.509854
C6	C10	1.509168
C7	C8	1.519157
C7	H27	1.083972
C7	C11	1.466869
C8	H28	1.083902
C8	C12	1.476000
C9	H30	1.088995
C9	H29	1.091329
C9	H31	1.091058
C10	H34	1.091246
C10	H33	1.087092
C10	H32	1.091419
C11	H35	1.083504
C11	C13	1.327004
C14	C15	1.502806
C14	H36	1.090274
C14	H37	1.089323
C15	C16	1.391970
C15	C17	1.390170
C16	C18	1.386786
C16	H38	1.083201
C17	H39	1.082688
C17	C19	1.388241
C18	C20	1.388632
C19	C20	1.385261
C19	H40	1.081975
C20	H41	1.082454
C21	C23	1.387677
C21	C22	1.390375
C22	H42	1.082498
C22	C24	1.387871
C23	H43	1.082615
C23	C25	1.387692
C24	H44	1.082336
C24	C26	1.388708
C25	H45	1.082117
C25	C26	1.387698
C26	H46	1.081361

Solvation input


CPCM Dielectric	-0.02980247Eh
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	-1958.43599552	Eh
Nuclear Repulsion	2622.74933064	Eh
Electronic Energy	-4581.18532617	Eh
One Electron Energy	-7899.45461695	Eh
Two Electron Energy	3318.26929078	Eh
Potential Energy	-3910.98018322	Eh
Kinetic Energy	1952.54418770	Eh
Virial Ratio	2.00301750
Dispersion correction	-0.025972406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.28294	17.71540	-0.56754
y	-18.28664	16.70069	-1.58595
z	1.03420	0.30563	1.33983
μ [Debye]			5.47077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43599552	Eh
Final Single Point Energy	-1958.46196793
CPCM Dielectric	-0.02980247	Eh
Nuclear Repulsion	2622.74933064	Eh
Dispersion correction	-0.025972406	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License