Prallethrin_RR_CONF88_water

Title:	Prallethrin_RR_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405656
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_CONF88_water
O	0.141691	-0.879831	-0.296770
O	-0.382169	-2.764158	0.790689
O	3.949279	0.491904	-2.416289
C	-2.237571	0.234509	1.386857
C	-2.555104	0.152111	-0.077765
C	-2.014277	-1.068531	0.635432
C	-1.071421	1.087695	1.822218
C	-3.362128	0.223005	2.393405
C	-3.943785	0.115579	-0.584767
C	-0.684648	-1.659411	0.395149
C	-4.484978	0.951778	-1.476874
C	1.470118	-1.329680	-0.589626
C	-5.910504	0.791055	-1.913411
C	-3.769794	2.104663	-2.111712
C	1.921407	-0.745627	-1.920647
C	2.449446	-0.796047	0.427528
C	3.428230	-0.089928	-0.157541
C	3.211762	-0.031721	-1.605136
C	2.301107	-1.090546	1.871680
C	4.594895	0.572044	0.512132
C	4.193340	1.753107	1.267048
C	3.842045	2.715462	1.896221
H	-1.840924	0.667827	-0.709912
H	-2.744101	-1.835994	0.871019
H	-0.594140	0.675680	2.713892
H	-1.430032	2.086633	2.077830
H	-0.309941	1.206372	1.054472
H	-2.994507	-0.093236	3.371288
H	-4.173461	-0.447602	2.113899
H	-3.782082	1.224408	2.507101
H	-4.575537	-0.672828	-0.184980
H	1.498552	-2.420915	-0.599923
H	1.197714	-0.029863	-2.316325
H	2.077921	-1.506576	-2.685457
H	-6.395999	-0.058719	-1.433740
H	-6.493935	1.687005	-1.685926
H	-5.974416	0.650014	-2.995579
H	-3.787017	2.016617	-3.201142
H	-4.278482	3.042338	-1.872529
H	-2.731520	2.206080	-1.801013
H	3.155396	-0.746189	2.451306
H	2.183175	-2.163228	2.033708
H	1.408900	-0.607297	2.277608
H	5.092769	-0.130113	1.185692
H	5.337362	0.856881	-0.236596
H	3.524553	3.569353	2.451585

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	1.432776
O1	C10	1.330163
O2	C10	1.211780
O3	C18	1.214942
C4	C6	1.520662
C4	C8	1.509271
C4	C5	1.500911
C4	C7	1.509096
C5	C6	1.513642
C5	C9	1.478790
C5	H23	1.084263
C6	H24	1.084963
C6	C10	1.474716
C7	H25	1.092079
C7	H26	1.091703
C7	H27	1.087828
C8	H28	1.091517
C8	H29	1.089082
C8	H30	1.091832
C9	H31	1.086520
C9	C11	1.337151
C11	C13	1.499507
C11	C14	1.497882
C12	C16	1.509453
C12	H32	1.091654
C12	C15	1.521971
C13	H37	1.093190
C13	H36	1.093100
C13	H35	1.089911
C14	H38	1.093118
C14	H40	1.088500
C14	H39	1.093255
C15	H34	1.090172
C15	H33	1.092067
C15	C18	1.508053
C16	C19	1.481320
C16	C17	1.341241
C17	C20	1.499259
C17	C18	1.464847
C19	H42	1.091241
C19	H41	1.088282
C19	H43	1.092859
C20	H44	1.092971
C20	C21	1.458100
C20	H45	1.092238
C21	C22	1.202245
C22	H46	1.066940

Solvation input


CPCM Dielectric	-0.03981721Eh
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	-964.16182422	Eh
Nuclear Repulsion	1784.98953861	Eh
Electronic Energy	-2749.15136283	Eh
One Electron Energy	-4854.30906543	Eh
Two Electron Energy	2105.15770260	Eh
Potential Energy	-1923.92269076	Eh
Kinetic Energy	959.76086655	Eh
Virial Ratio	2.00458547
Dispersion correction	-0.022631835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.00390	23.64835	-1.35555
y	8.14687	-7.93692	0.20995
z	4.96931	-3.93187	1.03743
μ [Debye]			4.37149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16182422	Eh
Final Single Point Energy	-964.18445605
CPCM Dielectric	-0.03981721	Eh
Nuclear Repulsion	1784.98953861	Eh
Dispersion correction	-0.022631835	Eh

Report data

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