Prallethrin_RS_CONF24_octanol

Title:	Prallethrin_RS_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409742
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_CONF24_octanol
O	-0.012046	-0.696386	1.107770
O	-1.305522	1.128208	1.056001
O	4.123455	-1.340475	3.018011
C	-3.537859	-0.749425	0.000681
C	-2.756473	-0.449686	-1.240622
C	-2.033523	-0.919897	0.027911
C	-4.231872	0.354054	0.760263
C	-4.314215	-2.045483	0.017529
C	-2.589905	0.907429	-1.793573
C	-1.124261	-0.031900	0.771999
C	-2.704307	1.206073	-3.092131
C	1.023310	-0.021778	1.825561
C	-2.510549	2.609227	-3.579260
C	-3.020363	0.184188	-4.152206
C	1.735357	-0.998331	2.750723
C	2.092033	0.474657	0.881765
C	3.307658	0.042265	1.247789
C	3.199231	-0.834182	2.419247
C	1.757350	1.354262	-0.263129
C	4.624769	0.363117	0.605603
C	4.752493	-0.222059	-0.723437
C	4.835281	-0.699598	-1.823329
H	-2.789576	-1.234046	-1.989430
H	-1.686350	-1.945440	-0.016649
H	-4.295338	0.111305	1.822762
H	-3.758387	1.326755	0.670427
H	-5.253462	0.454264	0.388076
H	-4.465340	-2.398240	1.040074
H	-5.298496	-1.908290	-0.435091
H	-3.803736	-2.836395	-0.533892
H	-2.365642	1.713559	-1.105735
H	0.604849	0.820117	2.381908
H	1.437797	-2.030107	2.548412
H	1.547868	-0.806457	3.807580
H	-3.412172	2.982222	-4.073107
H	-2.259284	3.296813	-2.771429
H	-1.711294	2.658491	-4.324236
H	-3.225557	0.662225	-5.110314
H	-2.187568	-0.504735	-4.313723
H	-3.892858	-0.420895	-3.901268
H	1.153481	0.817900	-0.999778
H	2.644616	1.724987	-0.772884
H	1.166692	2.210848	0.065965
H	4.756116	1.446222	0.533976
H	5.438059	0.000201	1.238720
H	4.912795	-1.127513	-2.797430

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	1.429084
O1	C10	1.338397
O2	C10	1.208041
O3	C18	1.212040
C4	C6	1.514209
C4	C8	1.510887
C4	C5	1.497077
C4	C7	1.508736
C5	H23	1.084910
C5	C6	1.533927
C5	C9	1.474877
C6	H24	1.083630
C6	C10	1.472740
C7	H26	1.085544
C7	H27	1.091884
C7	H25	1.091723
C8	H29	1.092015
C8	H28	1.092188
C8	H30	1.090961
C9	H31	1.083172
C9	C11	1.337359
C11	C14	1.505955
C11	C13	1.497891
C12	C15	1.522035
C12	C16	1.509757
C12	H32	1.092437
C13	H36	1.090183
C13	H37	1.093721
C13	H35	1.093588
C14	H38	1.090227
C14	H40	1.091028
C14	H39	1.092818
C15	C18	1.509884
C15	H34	1.090374
C15	H33	1.092718
C16	C17	1.341149
C16	C19	1.482059
C17	C20	1.500043
C17	C18	1.467048
C19	H42	1.088360
C19	H43	1.091292
C19	H41	1.093158
C20	H45	1.092697
C20	H44	1.093389
C20	C21	1.457769
C21	C22	1.201940
C22	H46	1.066767

Solvation input


CPCM Dielectric	-0.03013855Eh
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	-964.16974953	Eh
Nuclear Repulsion	1769.63469267	Eh
Electronic Energy	-2733.80444219	Eh
One Electron Energy	-4824.12583203	Eh
Two Electron Energy	2090.32138983	Eh
Potential Energy	-1923.92883822	Eh
Kinetic Energy	959.75908870	Eh
Virial Ratio	2.00459559
Dispersion correction	-0.021607000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.04556	23.42699	-1.61856
y	4.93091	-4.68898	0.24194
z	-17.39843	16.05635	-1.34208
μ [Debye]			5.37966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16974953	Eh
Final Single Point Energy	-964.19135652
CPCM Dielectric	-0.03013855	Eh
Nuclear Repulsion	1769.63469267	Eh
Dispersion correction	-0.021607000	Eh

Report data

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