Permethrin_trans_CONF1_water

Title:	Permethrin_trans_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417773
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_CONF1_water
Cl	1.791920	0.615589	-2.131735
Cl	4.143659	1.095349	-0.533745
O	-1.432589	-2.286915	-0.547304
O	-1.735532	-2.100258	1.657917
O	-1.780056	2.706879	-0.198551
C	1.385375	-3.305990	0.230589
C	1.400269	-1.908513	-0.313217
C	0.475065	-2.261283	0.842850
C	2.508281	-3.782751	1.120759
C	0.836174	-4.400752	-0.651134
C	2.516978	-0.983172	-0.084784
C	-0.994618	-2.216529	0.707842
C	2.772030	0.095417	-0.815272
C	-2.821376	-2.072512	-0.785124
C	-3.225365	-0.642208	-0.546642
C	-2.284345	0.378009	-0.531744
C	-4.570068	-0.340436	-0.351407
C	-2.684244	1.677208	-0.249921
C	-4.962328	0.970678	-0.131115
C	-4.020861	1.987974	-0.057835
C	-0.595870	2.563457	0.479260
C	-0.418425	1.676319	1.534910
C	0.435661	3.407288	0.086744
C	0.810915	1.630344	2.180041
C	1.651345	3.358236	0.750107
C	1.848740	2.466594	1.796236
H	0.902297	-1.796271	-1.268382
H	0.789256	-1.918272	1.822249
H	2.183930	-4.651343	1.695826
H	3.370243	-4.084523	0.523306
H	2.838556	-3.028680	1.833723
H	1.656463	-4.872144	-1.194709
H	0.351720	-5.173817	-0.052394
H	0.122014	-4.045326	-1.389693
H	3.195759	-1.189529	0.733592
H	-2.970331	-2.344529	-1.830005
H	-3.429542	-2.748771	-0.181284
H	-1.236940	0.173649	-0.718336
H	-5.308785	-1.132514	-0.364435
H	-6.009083	1.202791	0.014037
H	-4.319408	3.007899	0.147824
H	-1.215656	1.021332	1.860610
H	0.282162	4.097693	-0.733104
H	0.948651	0.933508	2.996657
H	2.450862	4.017717	0.439570
H	2.802258	2.422438	2.304345

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	1.721705
Cl2	C13	1.720607
O3	C14	1.425222
O3	C12	1.331227
O4	C12	1.210419
O5	C18	1.371283
O5	C21	1.371967
C6	C7	1.499630
C6	C10	1.509159
C6	C8	1.514906
C6	C9	1.510173
C7	H27	1.083012
C7	C8	1.522150
C7	C11	1.468154
C8	H28	1.084249
C8	C12	1.476549
C9	H30	1.091327
C9	H29	1.091035
C9	H31	1.089047
C10	H32	1.091127
C10	H34	1.087116
C10	H33	1.091245
C11	H35	1.083082
C11	C13	1.327410
C14	C15	1.505274
C14	H36	1.089934
C14	H37	1.091703
C15	C17	1.391908
C15	C16	1.388014
C16	H38	1.083345
C16	C18	1.388258
C17	H39	1.083171
C17	C19	1.386152
C18	C20	1.385647
C19	C20	1.388028
C19	H40	1.081962
C20	H41	1.082438
C21	C23	1.389308
C21	C22	1.390287
C22	H42	1.081973
C22	C24	1.389095
C23	C25	1.385765
C23	H43	1.082761
C24	C26	1.386976
C24	H44	1.082318
C25	C26	1.388660
C25	H45	1.081932
C26	H46	1.081352

Solvation input


CPCM Dielectric	-0.03162842Eh
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	-1958.43379367	Eh
Nuclear Repulsion	2725.75935224	Eh
Electronic Energy	-4684.19314591	Eh
One Electron Energy	-8105.65891490	Eh
Two Electron Energy	3421.46576900	Eh
Potential Energy	-3910.99193838	Eh
Kinetic Energy	1952.55814471	Eh
Virial Ratio	2.00300921
Dispersion correction	-0.029678224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.85838	11.27037	0.41199
y	-20.90062	19.20346	-1.69715
z	10.25780	-10.63772	-0.37993
μ [Debye]			4.54293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43379367	Eh
Final Single Point Energy	-1958.46347189
CPCM Dielectric	-0.03162842	Eh
Nuclear Repulsion	2725.75935224	Eh
Dispersion correction	-0.029678224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License