Permethrin_trans_CONF77_water

Title:	Permethrin_trans_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417701
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_CONF77_water
Cl	3.232614	-0.494670	2.033455
Cl	3.207860	-2.985126	3.488456
O	-1.767436	-2.020773	-1.291670
O	-0.238668	-0.436998	-1.687800
O	-2.677101	3.462604	0.187279
C	1.766168	-2.838426	-1.530246
C	1.734225	-2.122435	-0.212404
C	0.434870	-2.580014	-0.857670
C	2.198952	-4.283656	-1.589979
C	2.190585	-2.049844	-2.744834
C	2.149679	-2.760369	1.040772
C	-0.519699	-1.557044	-1.326683
C	2.779727	-2.155845	2.040144
C	-2.835251	-1.113243	-1.609832
C	-3.046973	-0.123650	-0.500106
C	-2.782446	1.223087	-0.706388
C	-3.478185	-0.560398	0.750004
C	-2.917659	2.121460	0.344065
C	-3.634177	0.349404	1.783625
C	-3.343953	1.693301	1.591578
C	-1.604170	3.886904	-0.556271
C	-1.763494	5.076343	-1.253859
C	-0.391136	3.207634	-0.581219
C	-0.700164	5.589112	-1.982706
C	0.659019	3.727136	-1.325200
C	0.512546	4.915083	-2.029046
H	1.915431	-1.055745	-0.278599
H	-0.028200	-3.456623	-0.419533
H	1.807635	-4.883088	-0.769086
H	1.851700	-4.738885	-2.518709
H	3.287611	-4.356582	-1.571609
H	2.011746	-0.981903	-2.650996
H	3.260679	-2.188534	-2.907136
H	1.673793	-2.405432	-3.637882
H	1.914744	-3.809014	1.178492
H	-2.646830	-0.614326	-2.561343
H	-3.705958	-1.755169	-1.732323
H	-2.458780	1.561699	-1.682939
H	-3.694385	-1.608668	0.915067
H	-3.974381	0.012696	2.753863
H	-3.449107	2.403139	2.402077
H	-2.711646	5.597931	-1.220806
H	-0.255301	2.285479	-0.030778
H	-0.827538	6.517779	-2.523382
H	1.601254	3.195287	-1.347135
H	1.336737	5.312536	-2.605988

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	1.721817
Cl2	C13	1.722966
O3	C12	1.331585
O3	C14	1.437034
O4	C12	1.209912
O5	C21	1.372617
O5	C18	1.371538
C6	C8	1.513767
C6	C9	1.509821
C6	C10	1.509045
C6	C7	1.500124
C7	H27	1.083995
C7	C8	1.521207
C7	C11	1.466292
C8	H28	1.083901
C8	C12	1.475684
C9	H30	1.091035
C9	H31	1.091253
C9	H29	1.089180
C10	H33	1.091182
C10	H32	1.086870
C10	H34	1.091353
C11	H35	1.083429
C11	C13	1.327085
C14	H36	1.090777
C14	H37	1.088671
C14	C15	1.501870
C15	C16	1.387886
C15	C17	1.392648
C16	H38	1.083083
C16	C18	1.388815
C17	C19	1.385801
C17	H39	1.082986
C18	C20	1.386122
C19	H40	1.081884
C19	C20	1.388226
C20	H41	1.082514
C21	C22	1.388084
C21	C23	1.390497
C22	H42	1.082654
C22	C24	1.387379
C23	H43	1.082500
C23	C25	1.387882
C24	H44	1.082117
C24	C26	1.388210
C25	H45	1.082197
C25	C26	1.388550
C26	H46	1.081722

Solvation input


CPCM Dielectric	-0.03009852Eh
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	-1958.43565730	Eh
Nuclear Repulsion	2529.14928612	Eh
Electronic Energy	-4487.58494343	Eh
One Electron Energy	-7712.74041900	Eh
Two Electron Energy	3225.15547558	Eh
Potential Energy	-3910.99512155	Eh
Kinetic Energy	1952.55946425	Eh
Virial Ratio	2.00300948
Dispersion correction	-0.022665225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.57449	11.14564	-0.42885
y	-0.12074	-1.63475	-1.75549
z	-27.12453	26.22735	-0.89718
μ [Debye]			5.12825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4356573	Eh
Final Single Point Energy	-1958.45832253
CPCM Dielectric	-0.03009852	Eh
Nuclear Repulsion	2529.14928612	Eh
Dispersion correction	-0.022665225	Eh

Report data

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