Permethrin_trans_CONF17_water

Title:	Permethrin_trans_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417751
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_CONF17_water
Cl	3.406688	-4.379979	0.162735
Cl	5.169452	-3.385879	-1.893085
O	-1.412633	-0.597778	-1.672008
O	-1.102312	-2.007143	0.043412
O	-3.004522	2.809677	1.759137
C	1.560289	-0.282962	0.215033
C	1.841823	-1.676395	-0.272084
C	0.757170	-0.855659	-0.936788
C	2.497685	0.846592	-0.133996
C	0.946614	-0.132814	1.584246
C	3.044185	-1.995762	-1.049919
C	-0.658202	-1.239348	-0.777221
C	3.761512	-3.106322	-0.940276
C	-2.824759	-0.775915	-1.656882
C	-3.529999	0.284278	-0.853562
C	-2.875034	1.067607	0.087101
C	-4.893875	0.465093	-1.071102
C	-3.585407	2.036479	0.787998
C	-5.591409	1.423078	-0.354775
C	-4.941438	2.224426	0.572703
C	-1.696446	3.212047	1.653417
C	-0.955020	3.240810	2.826268
C	-1.141607	3.639255	0.452573
C	0.354039	3.700681	2.796269
C	0.172850	4.083006	0.435583
C	0.926491	4.115701	1.602026
H	1.482748	-2.462342	0.382789
H	0.999970	-0.432585	-1.904969
H	3.359582	0.849383	0.536098
H	2.866079	0.798259	-1.157636
H	1.985033	1.803343	-0.017877
H	0.331929	-0.981117	1.877598
H	1.740198	-0.032987	2.327309
H	0.332761	0.769879	1.637588
H	3.378258	-1.273123	-1.784627
H	-3.138565	-0.713981	-2.699540
H	-3.091526	-1.772185	-1.297284
H	-1.817615	0.944211	0.282189
H	-5.407238	-0.140647	-1.807850
H	-6.649783	1.563005	-0.530400
H	-5.480435	2.984118	1.123766
H	-1.402071	2.911163	3.755321
H	-1.720196	3.632965	-0.462304
H	0.928835	3.724407	3.712594
H	0.606763	4.411348	-0.499946
H	1.950294	4.463889	1.579163

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	1.721841
Cl2	C13	1.722873
O3	C14	1.423398
O3	C12	1.334699
O4	C12	1.208380
O5	C18	1.370538
O5	C21	1.372640
C6	C8	1.516467
C6	C7	1.502731
C6	C10	1.507941
C6	C9	1.508783
C7	C8	1.513906
C7	H27	1.084208
C7	C11	1.467207
C8	H28	1.084121
C8	C12	1.475112
C9	H29	1.091742
C9	H30	1.088985
C9	H31	1.091636
C10	H32	1.087893
C10	H33	1.091734
C10	H34	1.092939
C11	H35	1.083332
C11	C13	1.326621
C14	H37	1.092259
C14	H36	1.090617
C14	C15	1.505555
C15	C17	1.392902
C15	C16	1.388319
C16	H38	1.082322
C16	C18	1.390899
C17	C19	1.384707
C17	H39	1.083171
C18	C20	1.385820
C19	C20	1.387385
C19	H40	1.081933
C20	H41	1.082275
C21	C22	1.387847
C21	C23	1.390100
C22	H42	1.082433
C22	C24	1.387810
C23	H43	1.082499
C23	C25	1.387444
C24	C26	1.387861
C24	H44	1.081945
C25	H45	1.082268
C25	C26	1.389112
C26	H46	1.081633

Solvation input


CPCM Dielectric	-0.03065872Eh
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	-1958.43643460	Eh
Nuclear Repulsion	2543.51730772	Eh
Electronic Energy	-4501.95374232	Eh
One Electron Energy	-7740.40877104	Eh
Two Electron Energy	3238.45502872	Eh
Potential Energy	-3910.97914984	Eh
Kinetic Energy	1952.54271524	Eh
Virial Ratio	2.00301848
Dispersion correction	-0.025619983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.99378	19.95510	-0.03868
y	30.47393	-28.87409	1.59984
z	6.83790	-7.93417	-1.09627
μ [Debye]			4.93056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4364346	Eh
Final Single Point Energy	-1958.46205458
CPCM Dielectric	-0.03065872	Eh
Nuclear Repulsion	2543.51730772	Eh
Dispersion correction	-0.025619983	Eh

Report data

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