Permethrin_cis_CONF96_octanol

Title:	Permethrin_cis_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461122
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF96_octanol
Cl	-1.203588	0.899136	2.350633
Cl	-2.620865	-1.149994	0.883911
O	1.036638	3.115678	-0.419094
O	-0.402989	1.712262	-1.387030
O	2.487934	-2.477846	-1.201428
C	-2.542622	3.857462	-0.703609
C	-2.512503	2.898659	0.435077
C	-1.210838	3.528880	-0.051030
C	-3.066649	5.244286	-0.413179
C	-2.868487	3.392379	-2.100737
C	-2.776779	1.455400	0.258496
C	-0.193190	2.681694	-0.698894
C	-2.276024	0.527228	1.060259
C	2.132373	2.356076	-0.939754
C	2.267856	1.020945	-0.263746
C	2.285535	-0.144196	-1.019635
C	2.367821	0.941398	1.121590
C	2.423266	-1.374757	-0.395844
C	2.496968	-0.295242	1.735412
C	2.532296	-1.461721	0.985889
C	1.806406	-3.613072	-0.859700
C	2.416237	-4.825761	-1.149654
C	0.535121	-3.575362	-0.298503
C	1.746708	-6.009343	-0.874361
C	-0.117497	-4.767334	-0.019312
C	0.481915	-5.987435	-0.302827
H	-2.831717	3.291071	1.396748
H	-0.803579	4.301064	0.590786
H	-4.152811	5.271632	-0.520684
H	-2.825447	5.571790	0.598932
H	-2.645819	5.973014	-1.108352
H	-3.948679	3.434319	-2.253749
H	-2.408619	4.054237	-2.836693
H	-2.545034	2.379434	-2.322152
H	-3.429924	1.131304	-0.543154
H	2.042409	2.242662	-2.021963
H	3.007116	2.976107	-0.743542
H	2.188398	-0.098559	-2.098024
H	2.347549	1.840646	1.724720
H	2.579087	-0.356250	2.812867
H	2.644942	-2.420636	1.475916
H	3.405452	-4.840341	-1.589963
H	0.050318	-2.631238	-0.083188
H	2.224237	-6.953723	-1.102159
H	-1.107202	-4.736752	0.418193
H	-0.033767	-6.912992	-0.083262

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	1.718575
Cl2	C13	1.721362
O3	C14	1.431334
O3	C12	1.333832
O4	C12	1.207206
O5	C21	1.367478
O5	C18	1.367462
C6	C7	1.488898
C6	C10	1.508130
C6	C8	1.519037
C6	C9	1.510707
C7	C8	1.525716
C7	H27	1.086598
C7	C11	1.477843
C8	H28	1.083539
C8	C12	1.474130
C9	H29	1.091812
C9	H30	1.090782
C9	H31	1.091516
C10	H32	1.091781
C10	H33	1.091405
C10	H34	1.086142
C11	C13	1.324795
C11	H35	1.083642
C14	H36	1.091848
C14	H37	1.090006
C14	C15	1.502637
C15	C17	1.391214
C15	C16	1.388969
C16	H38	1.083716
C16	C18	1.386494
C17	C19	1.386627
C17	H39	1.082970
C18	C20	1.388754
C19	H40	1.082301
C19	C20	1.386977
C20	H41	1.082744
C21	C23	1.390155
C21	C22	1.388014
C22	H42	1.082881
C22	C24	1.387415
C23	H43	1.082943
C23	C25	1.387319
C24	H44	1.082488
C24	C26	1.388104
C25	H45	1.082526
C25	C26	1.388640
C26	H46	1.082032

Solvation input


CPCM Dielectric	-0.02523637Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44585134	Eh
Nuclear Repulsion	2638.21688966	Eh
Electronic Energy	-4596.66274100	Eh
One Electron Energy	-7931.64507451	Eh
Two Electron Energy	3334.98233351	Eh
Potential Energy	-3911.02815029	Eh
Kinetic Energy	1952.58229895	Eh
Virial Ratio	2.00300297
Dispersion correction	-0.025913978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17682	-0.62757	-0.45075
y	13.36217	-11.82687	1.53531
z	-12.33621	12.74336	0.40714
μ [Debye]			4.19674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44585134	Eh
Final Single Point Energy	-1958.47176532
CPCM Dielectric	-0.02523637	Eh
Nuclear Repulsion	2638.21688966	Eh
Dispersion correction	-0.025913978	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License