Permethrin_trans_CONF72_water

Title:	Permethrin_trans_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417704
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_CONF72_water
Cl	2.985015	-0.063279	-2.173536
Cl	4.632707	0.663158	0.081856
O	-1.488752	-1.973450	-0.372133
O	-1.781485	-2.283962	1.821172
O	-2.406040	2.905388	0.698116
C	1.278295	-3.245455	0.183405
C	1.365393	-1.770915	-0.100826
C	0.422685	-2.273912	0.971953
C	2.390853	-3.917682	0.951471
C	0.673980	-4.136777	-0.874296
C	2.532337	-0.981239	0.318167
C	-1.047536	-2.184270	0.864245
C	3.274122	-0.230763	-0.485194
C	-2.889604	-1.859632	-0.592475
C	-3.414212	-0.467844	-0.354370
C	-2.600653	0.570397	0.080129
C	-4.761297	-0.228969	-0.612583
C	-3.138224	1.842867	0.244030
C	-5.284390	1.042275	-0.438647
C	-4.478986	2.088371	-0.014142
C	-1.031954	2.882866	0.636099
C	-0.364863	2.687842	-0.566761
C	-0.331882	3.126336	1.807104
C	1.021268	2.730024	-0.584943
C	1.055261	3.180199	1.772100
C	1.735998	2.976361	0.580752
H	0.902632	-1.462208	-1.030762
H	0.752618	-2.125339	1.994314
H	3.223424	-4.152046	0.286019
H	2.775024	-3.306329	1.766971
H	2.037296	-4.855444	1.382721
H	-0.012204	-3.618340	-1.539549
H	1.470414	-4.554448	-1.492397
H	0.140543	-4.972881	-0.418582
H	2.820299	-1.015025	1.362225
H	-3.033148	-2.129712	-1.638529
H	-3.440007	-2.586587	0.007689
H	-1.551135	0.404721	0.281879
H	-5.398189	-1.035757	-0.954183
H	-6.330877	1.226772	-0.642721
H	-4.884656	3.083182	0.118002
H	-0.917497	2.506411	-1.480233
H	-0.867258	3.280236	2.735365
H	1.543665	2.578042	-1.519912
H	1.602720	3.375959	2.684714
H	2.816349	3.015148	0.558094

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	1.721085
Cl2	C13	1.722322
O3	C12	1.329567
O3	C14	1.422635
O4	C12	1.210095
O5	C21	1.375669
O5	C18	1.367932
C6	C7	1.504208
C6	C10	1.509431
C6	C8	1.515840
C6	C9	1.509834
C7	H27	1.083618
C7	C8	1.514120
C7	C11	1.470001
C8	H28	1.084505
C8	C12	1.476884
C9	H29	1.091296
C9	H31	1.091044
C9	H30	1.089211
C10	H34	1.091467
C10	H33	1.091240
C10	H32	1.087284
C11	H35	1.083569
C11	C13	1.326216
C14	H36	1.089852
C14	C15	1.506314
C14	H37	1.091606
C15	C16	1.388745
C15	C17	1.392255
C16	C18	1.391052
C16	H38	1.081499
C17	H39	1.083157
C17	C19	1.385619
C18	C20	1.387288
C19	C20	1.386794
C19	H40	1.082045
C20	H41	1.082441
C21	C23	1.385868
C21	C22	1.389215
C22	H42	1.082937
C22	C24	1.386892
C23	H43	1.082581
C23	C25	1.388630
C24	H44	1.081741
C24	C26	1.389376
C25	C26	1.387178
C25	H45	1.082080
C26	H46	1.081284

Solvation input


CPCM Dielectric	-0.03216532Eh
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	-1958.43425278	Eh
Nuclear Repulsion	2641.02319295	Eh
Electronic Energy	-4599.45744573	Eh
One Electron Energy	-7935.59906242	Eh
Two Electron Energy	3336.14161668	Eh
Potential Energy	-3910.98502096	Eh
Kinetic Energy	1952.55076818	Eh
Virial Ratio	2.00301323
Dispersion correction	-0.026476455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.66088	17.05328	0.39240
y	-16.37031	15.12521	-1.24510
z	4.81273	-5.69459	-0.88185
μ [Debye]			4.00438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43425278	Eh
Final Single Point Energy	-1958.46072923
CPCM Dielectric	-0.03216532	Eh
Nuclear Repulsion	2641.02319295	Eh
Dispersion correction	-0.026476455	Eh

Report data

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