Permethrin_trans_CONF28_water

Title:	Permethrin_trans_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461441
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF28_water
Cl	1.931317	0.818609	0.251121
Cl	3.786088	-0.125978	2.250520
O	-1.928146	-2.654896	0.438230
O	-1.279369	-2.178402	-1.646141
O	-1.572332	2.330257	1.247260
C	1.396981	-3.606198	-0.916553
C	1.515687	-2.199999	-0.422172
C	0.294499	-3.044062	-0.050235
C	2.221013	-4.696961	-0.273354
C	1.209135	-3.822108	-2.398801
C	2.440969	-1.796352	0.644721
C	-1.019910	-2.590711	-0.539556
C	2.688187	-0.538015	0.988184
C	-3.233021	-2.151602	0.166459
C	-3.279567	-0.653471	0.035335
C	-2.352356	0.167688	0.669888
C	-4.311009	-0.076289	-0.696997
C	-2.475146	1.543699	0.567557
C	-4.425755	1.303856	-0.782951
C	-3.507502	2.127741	-0.150888
C	-0.634029	3.036179	0.545003
C	0.117993	3.945676	1.280898
C	-0.394446	2.858976	-0.812247
C	1.117045	4.672975	0.654514
C	0.608385	3.600741	-1.425340
C	1.368979	4.506972	-0.702146
H	1.307077	-1.441354	-1.168666
H	0.284242	-3.413367	0.968532
H	1.788885	-5.672327	-0.501853
H	3.240827	-4.686936	-0.661730
H	2.272177	-4.613983	0.811751
H	0.759401	-2.973129	-2.906604
H	2.182740	-4.000067	-2.858466
H	0.591359	-4.701154	-2.588716
H	2.952622	-2.568879	1.206339
H	-3.656217	-2.627087	-0.720609
H	-3.830638	-2.468279	1.021766
H	-1.534989	-0.245658	1.248707
H	-5.030697	-0.708803	-1.202228
H	-5.235325	1.742352	-1.351125
H	-3.591303	3.205239	-0.216291
H	-0.076477	4.073505	2.338663
H	-0.962953	2.147640	-1.396485
H	1.700744	5.376982	1.233256
H	0.794177	3.457274	-2.482030
H	2.148515	5.078279	-1.188141

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	1.719460
Cl2	C13	1.722978
O3	C14	1.424733
O3	C12	1.336068
O4	C12	1.209069
O5	C21	1.368175
O5	C18	1.376860
C6	C8	1.510619
C6	C10	1.509623
C6	C9	1.510794
C6	C7	1.495292
C7	C8	1.530385
C7	C11	1.468788
C7	H27	1.084580
C8	C12	1.473985
C8	H28	1.083687
C9	H30	1.091310
C9	H31	1.089475
C9	H29	1.091002
C10	H33	1.091269
C10	H32	1.086688
C10	H34	1.091071
C11	C13	1.327590
C11	H35	1.083514
C14	C15	1.504579
C14	H37	1.090404
C14	H36	1.091820
C15	C16	1.391646
C15	C17	1.390439
C16	C18	1.385264
C16	H38	1.083501
C17	H39	1.083182
C17	C19	1.387572
C18	C20	1.386733
C19	C20	1.386174
C19	H40	1.081898
C20	H41	1.082729
C21	C22	1.390778
C21	C23	1.389579
C22	H42	1.083063
C22	C24	1.385433
C23	H43	1.081912
C23	C25	1.389881
C24	H44	1.082254
C24	C26	1.389804
C25	H45	1.082449
C25	C26	1.386639
C26	H46	1.081785

Solvation input


CPCM Dielectric	-0.03155702Eh
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	-1958.43475467	Eh
Nuclear Repulsion	2646.36344897	Eh
Electronic Energy	-4604.79820365	Eh
One Electron Energy	-7947.52515028	Eh
Two Electron Energy	3342.72694663	Eh
Potential Energy	-3910.98860931	Eh
Kinetic Energy	1952.55385464	Eh
Virial Ratio	2.00301190
Dispersion correction	-0.025463824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16622	10.87672	-0.28950
y	-15.09486	13.60455	-1.49032
z	-14.58423	14.56028	-0.02395
μ [Debye]			3.85938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43475467	Eh
Final Single Point Energy	-1958.4602185
CPCM Dielectric	-0.03155702	Eh
Nuclear Repulsion	2646.36344897	Eh
Dispersion correction	-0.025463824	Eh

Report data

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