Prallethrin_RS_CONF78_octanol

Title:	Prallethrin_RS_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445682
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_CONF78_octanol
O	0.389382	0.256449	0.064817
O	-0.906051	-1.504656	0.488692
O	4.600364	-1.650099	0.262093
C	-2.455654	-0.573526	-2.062568
C	-3.158899	0.122957	-0.939668
C	-1.633676	0.200444	-1.046935
C	-2.407586	-2.079528	-2.130339
C	-2.539871	0.069567	-3.426983
C	-3.849375	-0.586564	0.154116
C	-0.727879	-0.460672	-0.092976
C	-5.059246	-0.287990	0.642315
C	1.378611	-0.259903	0.957173
C	-5.643314	-1.094833	1.764124
C	-5.942115	0.824157	0.163585
C	2.185087	-1.422785	0.387988
C	2.382297	0.836165	1.194005
C	3.636046	0.411352	0.984615
C	3.624070	-0.976392	0.510186
C	1.945430	2.182849	1.629342
C	4.904543	1.186825	1.171728
C	5.106409	2.174778	0.118544
C	5.265008	2.991533	-0.748801
H	-3.616628	1.063694	-1.224558
H	-1.257990	1.154284	-1.398190
H	-2.440210	-2.573739	-1.163731
H	-3.262240	-2.439580	-2.706774
H	-1.504256	-2.413636	-2.644655
H	-3.439317	-0.260198	-3.951093
H	-2.573188	1.158123	-3.365101
H	-1.679217	-0.201890	-4.042013
H	-3.335660	-1.429690	0.598629
H	0.906331	-0.526555	1.907848
H	1.954606	-1.599460	-0.665725
H	2.023255	-2.361632	0.917931
H	-5.871442	-0.460981	2.625642
H	-6.587371	-1.559424	1.466335
H	-4.971776	-1.885366	2.099602
H	-6.915888	0.431302	-0.139842
H	-6.138212	1.535706	0.969953
H	-5.540080	1.382209	-0.679337
H	1.541529	2.743905	0.783078
H	2.764462	2.765790	2.047798
H	1.149948	2.116114	2.373457
H	4.899739	1.693254	2.140681
H	5.754799	0.500523	1.188747
H	5.405166	3.714757	-1.520348

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	1.336949
O1	C12	1.428808
O2	C10	1.208299
O3	C18	1.211850
C4	C7	1.508292
C4	C6	1.518614
C4	C8	1.510725
C4	C5	1.496846
C5	C6	1.530953
C5	H23	1.084281
C5	C9	1.475310
C6	H24	1.083665
C6	C10	1.472270
C7	H25	1.086112
C7	H27	1.091858
C7	H26	1.091947
C8	H29	1.090822
C8	H30	1.092097
C8	H28	1.091989
C9	C11	1.338384
C9	H31	1.082754
C11	C14	1.498503
C11	C13	1.500195
C12	H32	1.094502
C12	C15	1.525342
C12	C16	1.504939
C13	H37	1.090161
C13	H35	1.093629
C13	H36	1.093511
C14	H40	1.087921
C14	H39	1.093154
C14	H38	1.092994
C15	H33	1.092999
C15	H34	1.090166
C15	C18	1.511579
C16	C19	1.481192
C16	C17	1.340223
C17	C18	1.466649
C17	C20	1.498484
C19	H42	1.088916
C19	H43	1.091308
C19	H41	1.092741
C20	H45	1.092811
C20	C21	1.458080
C20	H44	1.093327
C21	C22	1.201886
C22	H46	1.066762

Solvation input


CPCM Dielectric	-0.03215570Eh
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	-964.17215090	Eh
Nuclear Repulsion	1745.34180611	Eh
Electronic Energy	-2709.51395701	Eh
One Electron Energy	-4775.64023638	Eh
Two Electron Energy	2066.12627938	Eh
Potential Energy	-1923.93545747	Eh
Kinetic Energy	959.76330658	Eh
Virial Ratio	2.00459368
Dispersion correction	-0.020816324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.38106	28.52388	-1.85718
y	2.69751	-0.75916	1.93835
z	-4.05193	4.25812	0.20619
μ [Debye]			6.84345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1721509	Eh
Final Single Point Energy	-964.19296722
CPCM Dielectric	-0.0321557	Eh
Nuclear Repulsion	1745.34180611	Eh
Dispersion correction	-0.020816324	Eh

Report data

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