Prallethrin_RS_CONF7_water

Title:	Prallethrin_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409677
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF7_water
O	-0.266930	-0.490816	1.205188
O	-1.256851	1.359218	0.417763
O	3.956719	-0.846845	3.087580
C	-3.857336	-0.356887	0.355090
C	-3.190335	-0.562953	-0.958610
C	-2.391431	-0.750740	0.341924
C	-4.303391	1.012622	0.803043
C	-4.788352	-1.449724	0.826918
C	-2.912095	0.543545	-1.904165
C	-1.291535	0.171650	0.646001
C	-2.124769	0.447733	-2.979422
C	0.948231	0.205423	1.482638
C	-1.944834	1.603961	-3.914327
C	-1.357274	-0.786415	-3.340484
C	1.606793	-0.342204	2.740726
C	1.955975	-0.029897	0.384228
C	3.134358	-0.435626	0.880995
C	3.040491	-0.578071	2.335609
C	1.619516	0.229852	-1.034247
C	4.399872	-0.696953	0.119945
C	5.029444	0.534576	-0.341479
C	5.531594	1.556240	-0.727595
H	-3.396950	-1.518251	-1.431737
H	-2.188858	-1.780620	0.610225
H	-5.320416	1.193260	0.450231
H	-4.322213	1.066483	1.892830
H	-3.683983	1.828937	0.443965
H	-5.795682	-1.283388	0.440511
H	-4.462676	-2.435168	0.492191
H	-4.848869	-1.468925	1.916522
H	-3.416369	1.488001	-1.725988
H	0.755368	1.276233	1.576844
H	1.164386	-1.297217	3.035043
H	1.538183	0.330033	3.595573
H	-0.895478	1.906453	-3.962155
H	-2.233708	1.334562	-4.933500
H	-2.532846	2.471219	-3.614601
H	-0.298342	-0.552219	-3.475109
H	-1.430491	-1.575616	-2.594672
H	-1.703191	-1.192335	-4.294726
H	0.769305	-0.379275	-1.348354
H	2.450004	0.013466	-1.702575
H	1.329028	1.273040	-1.174645
H	5.103143	-1.247751	0.748396
H	4.195091	-1.337298	-0.741733
H	5.979812	2.461843	-1.069635

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	C12	1.427706
O1	C10	1.342150
O2	C10	1.209799
O3	C18	1.215390
C4	C7	1.508371
C4	C6	1.517950
C4	C8	1.511193
C4	C5	1.487670
C5	C6	1.537823
C5	H23	1.085879
C5	C9	1.481833
C6	H24	1.083362
C6	C10	1.467323
C7	H27	1.085805
C7	H25	1.091534
C7	H26	1.091280
C8	H29	1.090508
C8	H28	1.091646
C8	H30	1.091452
C9	H31	1.085374
C9	C11	1.336129
C11	C13	1.497761
C11	C14	1.497510
C12	C16	1.509115
C12	H32	1.092110
C12	C15	1.521967
C13	H36	1.093041
C13	H37	1.089830
C13	H35	1.093132
C14	H40	1.093164
C14	H39	1.088317
C14	H38	1.092844
C15	C18	1.508391
C15	H33	1.092884
C15	H34	1.089667
C16	C19	1.480792
C16	C17	1.341633
C17	C18	1.464583
C17	C20	1.499671
C19	H42	1.087748
C19	H43	1.091941
C19	H41	1.092043
C20	H45	1.092916
C20	H44	1.092208
C20	C21	1.458059
C21	C22	1.202097
C22	H46	1.066774

Solvation input


CPCM Dielectric	-0.03983264Eh
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	-964.16062482	Eh
Nuclear Repulsion	1795.58549348	Eh
Electronic Energy	-2759.74611830	Eh
One Electron Energy	-4875.97285760	Eh
Two Electron Energy	2116.22673931	Eh
Potential Energy	-1923.92914260	Eh
Kinetic Energy	959.76851778	Eh
Virial Ratio	2.00457621
Dispersion correction	-0.023126424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.12878	20.28666	-1.84212
y	0.18557	-1.00640	-0.82083
z	-16.27406	14.65743	-1.61663
μ [Debye]			6.56978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16062482	Eh
Final Single Point Energy	-964.18375124
CPCM Dielectric	-0.03983264	Eh
Nuclear Repulsion	1795.58549348	Eh
Dispersion correction	-0.023126424	Eh

Report data

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