Permethrin_trans_CONF36_water

Title:	Permethrin_trans_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461447
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_CONF36_water
Cl	3.107377	0.247750	-1.546030
Cl	4.341780	0.650732	1.030102
O	-1.370982	-2.036558	-0.884533
O	-2.055109	-2.717170	1.127907
O	-2.042740	2.628195	0.960904
C	1.288482	-3.422429	-0.001590
C	1.377615	-1.923024	-0.076567
C	0.267966	-2.572867	0.725795
C	2.251202	-4.184999	0.875351
C	0.919980	-4.169645	-1.259379
C	2.406630	-1.161672	0.644046
C	-1.158256	-2.461844	0.356442
C	3.172859	-0.218677	0.109453
C	-2.711440	-1.726700	-1.261069
C	-3.226382	-0.497038	-0.562192
C	-2.352761	0.503407	-0.149201
C	-4.592901	-0.350503	-0.355783
C	-2.854072	1.637655	0.475457
C	-5.080391	0.792463	0.261823
C	-4.218314	1.792609	0.682141
C	-0.817806	2.854386	0.376026
C	-0.704679	3.099751	-0.986675
C	0.295991	2.887402	1.200181
C	0.544853	3.375160	-1.521751
C	1.539705	3.175421	0.652881
C	1.669747	3.413624	-0.707694
H	1.079889	-1.505843	-1.031093
H	0.395444	-2.562389	1.802736
H	3.198649	-4.340137	0.356454
H	2.462370	-3.677758	1.815931
H	1.840851	-5.166790	1.116647
H	0.366477	-5.079313	-1.019853
H	0.322974	-3.581869	-1.952966
H	1.828982	-4.467570	-1.784499
H	2.551051	-1.372787	1.697112
H	-2.661404	-1.558765	-2.336918
H	-3.373817	-2.577356	-1.090991
H	-1.285678	0.396651	-0.300389
H	-5.274813	-1.131227	-0.668663
H	-6.144154	0.905143	0.424160
H	-4.596153	2.680640	1.172316
H	-1.578913	3.079969	-1.625283
H	0.191275	2.694896	2.260356
H	0.635920	3.564983	-2.583222
H	2.409328	3.202540	1.295669
H	2.640616	3.629269	-1.132513

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	1.721182
Cl2	C13	1.723323
O3	C14	1.426401
O3	C12	1.328962
O4	C12	1.210246
O5	C18	1.369338
O5	C21	1.376121
C6	C9	1.509095
C6	C7	1.503922
C6	C10	1.508694
C6	C8	1.514033
C7	H27	1.083421
C7	C11	1.468949
C7	C8	1.515718
C8	C12	1.477449
C8	H28	1.084510
C9	H30	1.089301
C9	H29	1.091319
C9	H31	1.091112
C10	H33	1.087640
C10	H32	1.091437
C10	H34	1.091236
C11	H35	1.083686
C11	C13	1.327455
C14	C15	1.505212
C14	H36	1.090026
C14	H37	1.091460
C15	C16	1.390923
C15	C17	1.389767
C16	C18	1.388535
C16	H38	1.083015
C17	H39	1.082787
C17	C19	1.387608
C18	C20	1.388483
C19	H40	1.081962
C19	C20	1.385690
C20	H41	1.082420
C21	C22	1.389228
C21	C23	1.385953
C22	H42	1.082819
C22	C24	1.386898
C23	H43	1.082587
C23	C25	1.388998
C24	C26	1.389084
C24	H44	1.082149
C25	H45	1.081737
C25	C26	1.387377
C26	H46	1.081462

Solvation input


CPCM Dielectric	-0.03293373Eh
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	-1958.43403992	Eh
Nuclear Repulsion	2651.76171305	Eh
Electronic Energy	-4610.19575297	Eh
One Electron Energy	-7957.43013454	Eh
Two Electron Energy	3347.23438157	Eh
Potential Energy	-3910.98950876	Eh
Kinetic Energy	1952.55546884	Eh
Virial Ratio	2.00301071
Dispersion correction	-0.026525015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90117	16.35861	0.45744
y	-16.68994	15.80132	-0.88861
z	-2.28589	1.09150	-1.19439
μ [Debye]			3.95857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43403992	Eh
Final Single Point Energy	-1958.46056494
CPCM Dielectric	-0.03293373	Eh
Nuclear Repulsion	2651.76171305	Eh
Dispersion correction	-0.026525015	Eh

Report data

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