Allethrin_RR_CONF81_water

Title:	Allethrin_RR_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453609
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF81_water
O	-0.341142	-0.484665	0.038049
O	0.797386	0.001033	-1.834259
O	-4.385246	-2.692402	0.330177
C	2.708581	1.329787	0.314251
C	3.309432	0.061746	-0.211720
C	1.888443	0.048106	0.296860
C	3.115028	1.819830	1.681178
C	2.418037	2.443033	-0.660728
C	4.345823	-0.698971	0.527442
C	0.761898	-0.136879	-0.633227
C	5.643670	-0.731248	0.212351
C	-1.555905	-0.760330	-0.662284
C	6.612988	-1.563491	0.994863
C	6.243131	0.035591	-0.926400
C	-2.105469	-2.121613	-0.264885
C	-2.617968	0.229507	-0.255639
C	-3.757895	-0.393098	0.112590
C	-3.543288	-1.848355	0.093566
C	-2.360221	1.686455	-0.342315
C	-5.046200	0.158695	0.508276
C	-5.565279	1.316333	0.091147
C	-6.883509	1.849643	0.532188
H	3.396883	0.036421	-1.293831
H	1.734498	-0.395983	1.274381
H	2.363493	2.502133	2.082357
H	3.240307	1.008043	2.396831
H	4.059744	2.364286	1.626675
H	2.233321	2.089300	-1.672657
H	1.554712	3.032349	-0.344716
H	3.275758	3.117015	-0.705772
H	4.009532	-1.274708	1.385074
H	-1.390340	-0.694334	-1.739695
H	7.403343	-0.944082	1.426349
H	6.128595	-2.108685	1.804647
H	7.110826	-2.291575	0.349073
H	7.079483	0.644650	-0.574537
H	6.653502	-0.641686	-1.679881
H	5.536739	0.700571	-1.420461
H	-1.588988	-2.510187	0.616238
H	-2.025794	-2.872433	-1.050651
H	-2.965778	2.244868	0.371017
H	-2.607982	2.058359	-1.339876
H	-1.311707	1.925655	-0.165717
H	-5.630005	-0.455910	1.188255
H	-5.024279	1.923949	-0.626794
H	-7.401931	1.161127	1.199011
H	-6.759397	2.800739	1.055330
H	-7.529489	2.053326	-0.324163

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.337260
O1	C12	1.429023
O2	C10	1.209445
O3	C18	1.215440
C4	C6	1.521721
C4	C5	1.498531
C4	C7	1.507923
C4	C8	1.508084
C5	C6	1.509321
C5	C9	1.482956
C5	H23	1.085934
C6	H24	1.084648
C6	C10	1.472544
C7	H27	1.091738
C7	H26	1.089427
C7	H25	1.091461
C8	H29	1.092011
C8	H30	1.091772
C8	H28	1.087772
C9	H31	1.086323
C9	C11	1.335938
C11	C14	1.498049
C11	C13	1.498176
C12	H32	1.092054
C12	C15	1.520868
C12	C16	1.507685
C13	H34	1.089781
C13	H33	1.092936
C13	H35	1.093158
C14	H37	1.093088
C14	H38	1.088708
C14	H36	1.092815
C15	H40	1.089728
C15	C18	1.506811
C15	H39	1.092758
C16	C19	1.482108
C16	C17	1.350060
C17	C20	1.456287
C17	C18	1.471119
C19	H43	1.089856
C19	H42	1.093081
C19	H41	1.089664
C20	C21	1.335502
C20	H44	1.086710
C21	C22	1.488848
C21	H45	1.085043
C22	H47	1.092550
C22	H46	1.089710
C22	H48	1.091840

Solvation input


CPCM Dielectric	-0.03545883Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42420984	Eh
Nuclear Repulsion	1755.55201784	Eh
Electronic Energy	-2720.97622768	Eh
One Electron Energy	-4797.31365898	Eh
Two Electron Energy	2076.33743130	Eh
Potential Energy	-1926.42647938	Eh
Kinetic Energy	961.00226954	Eh
Virial Ratio	2.00460138
Dispersion correction	-0.021521773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97454	-18.52194	1.45260
y	14.67080	-12.61436	2.05644
z	3.79436	-3.32459	0.46977
μ [Debye]			6.51002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42420984	Eh
Final Single Point Energy	-965.44573162
CPCM Dielectric	-0.03545883	Eh
Nuclear Repulsion	1755.55201784	Eh
Dispersion correction	-0.021521773	Eh

Report data

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