Prallethrin_RS_CONF101_octanol

Title:	Prallethrin_RS_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445716
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_CONF101_octanol
O	-0.596320	0.060620	1.090535
O	-1.566587	-0.913772	2.843256
O	3.089122	-2.072561	0.163083
C	-3.283874	0.358957	-0.205036
C	-2.811412	-1.005271	-0.590757
C	-2.845953	-0.608972	0.882250
C	-2.491765	1.599203	-0.545338
C	-4.775693	0.599465	-0.247044
C	-1.531557	-1.292752	-1.291565
C	-1.629906	-0.499995	1.707998
C	-1.235065	-0.937323	-2.543552
C	0.681038	0.049473	1.738021
C	0.076444	-1.315057	-3.163507
C	-2.150551	-0.150239	-3.428216
C	1.346492	-1.320862	1.679173
C	1.555110	0.941380	0.890108
C	2.512694	0.244921	0.262800
C	2.416625	-1.176019	0.623537
C	1.296273	2.398486	0.823317
C	3.548241	0.759141	-0.692581
C	4.415348	1.764156	-0.090823
C	5.110933	2.600482	0.420150
H	-3.608103	-1.705714	-0.833607
H	-3.655253	-1.046691	1.455006
H	-2.525141	2.321555	0.272936
H	-1.451160	1.406393	-0.788717
H	-2.942094	2.082411	-1.414589
H	-5.086262	0.904346	-1.248914
H	-5.343701	-0.293521	0.018006
H	-5.064535	1.393721	0.444655
H	-0.807254	-1.898079	-0.754006
H	0.587613	0.436866	2.755301
H	0.664448	-2.139992	1.448895
H	1.827179	-1.563712	2.629836
H	0.619268	-0.427179	-3.499344
H	0.720552	-1.857337	-2.470940
H	-0.068169	-1.939451	-4.048897
H	-1.701907	0.807656	-3.703707
H	-2.325957	-0.685321	-4.365574
H	-3.120510	0.048673	-2.976262
H	0.231820	2.607569	0.709819
H	1.829814	2.883366	0.008464
H	1.608989	2.872247	1.757797
H	4.157611	-0.073986	-1.051420
H	3.066468	1.183355	-1.578344
H	5.734125	3.340450	0.869800

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	1.328100
O1	C12	1.432133
O2	C10	1.209972
O3	C18	1.211634
C4	C7	1.510448
C4	C8	1.511666
C4	C5	1.494362
C4	C6	1.520149
C5	C6	1.525777
C5	C9	1.487214
C5	H23	1.088261
C6	C10	1.473942
C6	H24	1.083796
C7	H25	1.092007
C7	H27	1.091734
C7	H26	1.085941
C8	H30	1.092117
C8	H28	1.092314
C8	H29	1.091013
C9	C11	1.334807
C9	H31	1.086280
C11	C14	1.496745
C11	C13	1.499027
C12	H32	1.092548
C12	C15	1.524503
C12	C16	1.509456
C13	H37	1.093022
C13	H36	1.090226
C13	H35	1.093513
C14	H38	1.093041
C14	H40	1.088416
C14	H39	1.093490
C15	C18	1.510143
C15	H34	1.092610
C15	H33	1.090498
C16	C19	1.481423
C16	C17	1.339977
C17	C18	1.469160
C17	C20	1.499844
C19	H41	1.090714
C19	H43	1.093386
C19	H42	1.088007
C20	C21	1.457409
C20	H45	1.093910
C20	H44	1.092794
C21	C22	1.201821
C22	H46	1.066821

Solvation input


CPCM Dielectric	-0.03243943Eh
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	-964.16550429	Eh
Nuclear Repulsion	1862.64087979	Eh
Electronic Energy	-2826.80638408	Eh
One Electron Energy	-5009.71432457	Eh
Two Electron Energy	2182.90794049	Eh
Potential Energy	-1923.93629991	Eh
Kinetic Energy	959.77079562	Eh
Virial Ratio	2.00457891
Dispersion correction	-0.026054039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64475	14.45102	-1.19373
y	8.22469	-6.21626	2.00843
z	-15.57370	14.61685	-0.95685
μ [Debye]			6.41740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16550429	Eh
Final Single Point Energy	-964.19155833
CPCM Dielectric	-0.03243943	Eh
Nuclear Repulsion	1862.64087979	Eh
Dispersion correction	-0.026054039	Eh

Report data

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