Prallethrin_RR_CONF16_water

Title:	Prallethrin_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405682
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_RR_CONF16_water
O	0.472309	-0.892643	-0.202480
O	-0.497896	-0.261363	1.717692
O	4.954083	-1.808656	-0.965310
C	-3.058627	-1.362378	0.236212
C	-3.049993	0.134292	0.217404
C	-1.822444	-0.614955	-0.245442
C	-3.063487	-2.071638	1.566820
C	-3.830237	-2.095764	-0.832515
C	-3.828501	0.920631	-0.770874
C	-0.583931	-0.561304	0.548677
C	-4.987314	1.535031	-0.517716
C	1.780957	-0.874778	0.372258
C	-5.694114	2.326255	-1.575284
C	-5.679357	1.489125	0.809458
C	2.643760	-1.970621	-0.236350
C	2.496438	0.411886	0.041420
C	3.713831	0.174960	-0.470678
C	3.925772	-1.268114	-0.608210
C	1.886738	1.728191	0.339924
C	4.757449	1.183866	-0.848975
C	5.262880	1.921472	0.302421
C	5.663677	2.530110	1.258441
H	-2.951960	0.586620	1.200053
H	-1.662959	-0.655073	-1.317514
H	-4.093153	-2.291516	1.854937
H	-2.622683	-1.484283	2.369026
H	-2.530664	-3.022839	1.508979
H	-3.459842	-3.116506	-0.942612
H	-3.762995	-1.611757	-1.806249
H	-4.886838	-2.154278	-0.563397
H	-3.414369	0.994461	-1.772390
H	1.715418	-0.985788	1.456690
H	2.189060	-2.374935	-1.144109
H	2.827284	-2.805030	0.439824
H	-5.836791	3.362537	-1.258208
H	-5.147264	2.334550	-2.517864
H	-6.691931	1.922760	-1.765350
H	-5.805282	2.494539	1.218924
H	-6.685055	1.075696	0.698346
H	-5.155923	0.887260	1.550276
H	1.718578	1.833261	1.413907
H	0.913410	1.828204	-0.144469
H	2.509339	2.556759	0.009827
H	5.590281	0.682866	-1.347150
H	4.350365	1.891672	-1.575857
H	6.021985	3.071882	2.104735

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	1.337784
O1	C12	1.429406
O2	C10	1.209943
O3	C18	1.215372
C4	C5	1.496813
C4	C7	1.507843
C4	C6	1.522754
C4	C8	1.508448
C5	H23	1.086191
C5	C6	1.510786
C5	C9	1.483609
C6	H24	1.084612
C6	C10	1.472215
C7	H25	1.091590
C7	H26	1.087579
C7	H27	1.091801
C8	H29	1.089469
C8	H30	1.091904
C8	H28	1.091434
C9	C11	1.335823
C9	H31	1.086274
C11	C14	1.497472
C11	C13	1.498016
C12	C16	1.508930
C12	H32	1.092067
C12	C15	1.521744
C13	H36	1.089757
C13	H35	1.093057
C13	H37	1.092965
C14	H40	1.088594
C14	H38	1.092875
C14	H39	1.093022
C15	H33	1.092817
C15	C18	1.508427
C15	H34	1.089555
C16	C19	1.481046
C16	C17	1.341799
C17	C18	1.465024
C17	C20	1.500046
C19	H41	1.092134
C19	H43	1.087714
C19	H42	1.091791
C20	C21	1.457819
C20	H45	1.093190
C20	H44	1.092149
C21	C22	1.202103
C22	H46	1.066825

Solvation input


CPCM Dielectric	-0.03771573Eh
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	-964.16297780	Eh
Nuclear Repulsion	1736.29572741	Eh
Electronic Energy	-2700.45870521	Eh
One Electron Energy	-4757.21167672	Eh
Two Electron Energy	2056.75297151	Eh
Potential Energy	-1923.92874701	Eh
Kinetic Energy	959.76576921	Eh
Virial Ratio	2.00458154
Dispersion correction	-0.021349423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.52314	32.08858	-2.43455
y	4.65663	-3.91299	0.74364
z	-0.56436	0.11156	-0.45280
μ [Debye]			6.57195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1629778	Eh
Final Single Point Energy	-964.18432722
CPCM Dielectric	-0.03771573	Eh
Nuclear Repulsion	1736.29572741	Eh
Dispersion correction	-0.021349423	Eh

Report data

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