Permethrin_trans_CONF66_water

Title:	Permethrin_trans_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417711
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_CONF66_water
Cl	3.227824	-4.088443	1.509375
Cl	4.669566	-4.781279	-0.891122
O	-1.667350	-1.438331	-1.739960
O	-1.143701	-1.796616	0.403803
O	-2.044068	3.439948	-0.584234
C	1.574529	-0.587462	-0.746749
C	1.715314	-2.026475	-0.329978
C	0.584437	-1.621623	-1.246655
C	2.505104	-0.004996	-1.781904
C	1.170145	0.413391	0.307926
C	2.770931	-2.893377	-0.866583
C	-0.802947	-1.642334	-0.745589
C	3.454421	-3.793702	-0.172026
C	-3.040247	-1.258545	-1.387493
C	-3.266468	0.016470	-0.624058
C	-2.538292	1.162846	-0.928628
C	-4.216606	0.057962	0.387855
C	-2.765042	2.329495	-0.218148
C	-4.446729	1.239431	1.079945
C	-3.723097	2.383895	0.786759
C	-1.457209	4.205052	0.392400
C	-0.879250	3.644256	1.524753
C	-1.415687	5.575670	0.179922
C	-0.269397	4.475485	2.453774
C	-0.793852	6.392366	1.113459
C	-0.224828	5.848933	2.256582
H	1.421698	-2.225603	0.694292
H	0.689505	-1.875358	-2.295648
H	2.063833	0.893029	-2.217058
H	3.454071	0.280472	-1.324806
H	2.717756	-0.690896	-2.600334
H	0.616837	1.242220	-0.139110
H	0.558423	-0.014044	1.099270
H	2.063036	0.829890	0.777047
H	3.011428	-2.808046	-1.919590
H	-3.566286	-1.233613	-2.341713
H	-3.412903	-2.117940	-0.826947
H	-1.786759	1.159254	-1.709038
H	-4.775228	-0.834588	0.640451
H	-5.191954	1.268232	1.863760
H	-3.903789	3.301076	1.332705
H	-0.899308	2.574307	1.688562
H	-1.864382	5.997393	-0.710112
H	0.176383	4.040207	3.338050
H	-0.762670	7.460669	0.945659
H	0.251015	6.489469	2.986825

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	1.722013
Cl2	C13	1.723074
O3	C14	1.428776
O3	C12	1.333260
O4	C12	1.208726
O5	C18	1.373655
O5	C21	1.372444
C6	C7	1.504751
C6	C8	1.516469
C6	C10	1.509163
C6	C9	1.508901
C7	C11	1.467580
C7	H27	1.083970
C7	C8	1.510988
C8	H28	1.084346
C8	C12	1.475239
C9	H29	1.091113
C9	H30	1.091315
C9	H31	1.088810
C10	H33	1.087718
C10	H34	1.091238
C10	H32	1.092222
C11	C13	1.326708
C11	H35	1.083487
C14	H37	1.091625
C14	H36	1.089897
C14	C15	1.503221
C15	C17	1.388687
C15	C16	1.391827
C16	H38	1.083446
C16	C18	1.384654
C17	C19	1.388457
C17	H39	1.082824
C18	C20	1.389484
C19	C20	1.385424
C19	H40	1.081922
C20	H41	1.082556
C21	C23	1.387611
C21	C22	1.389515
C22	H42	1.082602
C22	C24	1.387783
C23	H43	1.082284
C23	C25	1.387502
C24	H44	1.081726
C24	C26	1.388247
C25	H45	1.081850
C25	C26	1.387746
C26	H46	1.081650

Solvation input


CPCM Dielectric	-0.03128801Eh
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	-1958.43625751	Eh
Nuclear Repulsion	2499.93900120	Eh
Electronic Energy	-4458.37525871	Eh
One Electron Energy	-7653.76380871	Eh
Two Electron Energy	3195.38855000	Eh
Potential Energy	-3911.00612986	Eh
Kinetic Energy	1952.56987236	Eh
Virial Ratio	2.00300444
Dispersion correction	-0.024070980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25189	18.75741	-0.49448
y	34.17624	-33.10489	1.07135
z	-1.84943	0.97577	-0.87366
μ [Debye]			3.73185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43625751	Eh
Final Single Point Energy	-1958.46032849
CPCM Dielectric	-0.03128801	Eh
Nuclear Repulsion	2499.9390012	Eh
Dispersion correction	-0.024070980	Eh

Report data

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