Prallethrin_RS_CONF68_octanol

Title:	Prallethrin_RS_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445685
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_CONF68_octanol
O	-0.381011	-0.804485	1.091569
O	-1.497862	1.069293	1.590074
O	3.685376	-2.493890	1.600358
C	-3.862743	-0.060737	-0.048536
C	-2.825813	-0.135636	-1.123217
C	-2.527875	-0.671874	0.283161
C	-4.310631	1.271309	0.503183
C	-4.996919	-1.056556	-0.142463
C	-2.120539	1.058351	-1.650935
C	-1.458171	-0.014476	1.061974
C	-0.973550	1.002970	-2.335461
C	0.767683	-0.430841	1.865947
C	-0.350022	2.231179	-2.922634
C	-0.234710	-0.275353	-2.590197
C	1.495686	-1.701639	2.283021
C	1.761385	0.325784	1.011821
C	2.890780	-0.374916	0.831341
C	2.819417	-1.647411	1.559534
C	1.461300	1.681750	0.495289
C	4.106558	0.025401	0.047559
C	3.813793	0.327896	-1.347814
C	3.562760	0.595642	-2.492511
H	-2.963147	-0.933683	-1.847183
H	-2.501711	-1.754308	0.350563
H	-5.142662	1.646218	-0.096657
H	-4.671216	1.162619	1.527788
H	-3.540423	2.036936	0.507977
H	-5.795816	-0.670214	-0.778785
H	-4.671981	-2.009347	-0.563560
H	-5.424822	-1.258193	0.841753
H	-2.590834	2.026154	-1.505440
H	0.457194	0.169472	2.723719
H	0.946895	-2.608328	2.023852
H	1.673977	-1.730880	3.359649
H	-0.277175	2.148245	-4.010836
H	-0.917246	3.133350	-2.693113
H	0.671625	2.368830	-2.557345
H	0.838158	-0.141205	-2.434034
H	-0.562811	-1.096274	-1.954677
H	-0.355975	-0.592828	-3.630312
H	1.106940	2.323629	1.303668
H	0.665225	1.652588	-0.251731
H	2.330858	2.151196	0.040527
H	4.578851	0.897501	0.509774
H	4.847723	-0.776248	0.092723
H	3.339913	0.822282	-3.510985

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	1.336138
O1	C12	1.434841
O2	C10	1.206242
O3	C18	1.211643
C4	C7	1.509750
C4	C6	1.505119
C4	C8	1.512228
C4	C5	1.495250
C5	H23	1.086217
C5	C6	1.534346
C5	C9	1.483746
C6	H24	1.084846
C6	C10	1.477494
C7	H25	1.092081
C7	H27	1.086015
C7	H26	1.091627
C8	H29	1.091200
C8	H30	1.091989
C8	H28	1.091972
C9	C11	1.336872
C9	H31	1.085813
C11	C13	1.497350
C11	C14	1.498294
C12	H32	1.092040
C12	C15	1.522783
C12	C16	1.513095
C13	H35	1.093786
C13	H36	1.090108
C13	H37	1.093685
C14	H38	1.092441
C14	H40	1.094228
C14	H39	1.088782
C15	C18	1.509516
C15	H34	1.091682
C15	H33	1.091066
C16	C19	1.481722
C16	C17	1.341300
C17	C18	1.467856
C17	C20	1.500894
C19	H43	1.087805
C19	H41	1.091355
C19	H42	1.092074
C20	H45	1.092706
C20	H44	1.094195
C20	C21	1.457491
C21	C22	1.202097
C22	H46	1.066919

Solvation input


CPCM Dielectric	-0.02975045Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16699504	Eh
Nuclear Repulsion	1856.88813018	Eh
Electronic Energy	-2821.05512522	Eh
One Electron Energy	-4998.71249495	Eh
Two Electron Energy	2177.65736973	Eh
Potential Energy	-1923.93073741	Eh
Kinetic Energy	959.76374237	Eh
Virial Ratio	2.00458785
Dispersion correction	-0.026202367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.74713	15.65869	-1.08844
y	8.43948	-7.77244	0.66704
z	-11.65858	11.22361	-0.43497
μ [Debye]			3.42798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16699504	Eh
Final Single Point Energy	-964.1931974
CPCM Dielectric	-0.02975045	Eh
Nuclear Repulsion	1856.88813018	Eh
Dispersion correction	-0.026202367	Eh

Report data

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