Allethrin_RS_CONF194_water

Title:	Allethrin_RS_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453815
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF194_water
O	0.216936	0.608765	0.604677
O	0.849791	2.369111	1.813177
O	-3.982826	1.891959	-0.779281
C	2.748884	1.092449	-1.032782
C	3.052053	0.008248	-0.056869
C	2.459795	1.329502	0.442609
C	1.635030	0.951128	-2.042057
C	3.918769	1.882024	-1.571933
C	2.336309	-1.288819	-0.026684
C	1.117441	1.491312	1.018539
C	2.503005	-2.216393	0.920463
C	-1.130318	0.764515	1.062619
C	3.379033	-2.018371	2.120275
C	1.825501	-3.549586	0.837152
C	-1.867886	1.929413	0.411584
C	-1.883633	-0.465217	0.633854
C	-2.999349	-0.157594	-0.045507
C	-3.084093	1.294047	-0.219431
C	-1.378107	-1.817301	0.966644
C	-4.004413	-1.090349	-0.624171
C	-3.654376	-1.588315	-1.997228
C	-2.531670	-1.347136	-2.663243
H	4.100404	-0.066173	0.216864
H	3.168492	1.983214	0.937344
H	1.218334	1.929402	-2.288660
H	2.037793	0.526735	-2.963488
H	0.814025	0.314134	-1.725826
H	3.610700	2.888075	-1.862586
H	4.719553	1.976582	-0.837824
H	4.333722	1.393406	-2.455617
H	1.677061	-1.517682	-0.858139
H	-1.135562	0.836271	2.153882
H	2.896665	-2.411055	3.018048
H	3.623208	-0.973251	2.304819
H	4.320016	-2.565426	2.010974
H	1.246076	-3.662144	-0.078940
H	1.153731	-3.703097	1.685711
H	2.557443	-4.360787	0.874289
H	-1.268076	2.405436	-0.368309
H	-2.159006	2.704992	1.119882
H	-0.582486	-2.101300	0.274312
H	-0.953255	-1.846296	1.970975
H	-2.158472	-2.573284	0.895016
H	-4.981549	-0.600711	-0.669733
H	-4.145053	-1.953862	0.032663
H	-4.415104	-2.210025	-2.458995
H	-2.374032	-1.764186	-3.649445
H	-1.729441	-0.738211	-2.262215

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	1.327057
O1	C12	1.431455
O2	C10	1.213926
O3	C18	1.215998
C4	C8	1.510875
C4	C5	1.489902
C4	C6	1.522020
C4	C7	1.509728
C5	H23	1.086052
C5	C6	1.531653
C5	C9	1.481750
C6	C10	1.469623
C6	H24	1.083676
C7	H26	1.091496
C7	H25	1.091544
C7	H27	1.086192
C8	H29	1.090464
C8	H28	1.091570
C8	H30	1.091710
C9	C11	1.336139
C9	H31	1.085497
C11	C13	1.498728
C11	C14	1.497784
C12	C16	1.504514
C12	C15	1.524743
C12	H32	1.093632
C13	H34	1.089015
C13	H35	1.093922
C13	H33	1.092189
C14	H38	1.093236
C14	H36	1.089783
C14	H37	1.093112
C15	H40	1.089936
C15	H39	1.092979
C15	C18	1.510308
C16	C17	1.342008
C16	C19	1.481363
C17	C18	1.464477
C17	C20	1.488300
C19	H42	1.090881
C19	H41	1.092242
C19	H43	1.088857
C20	H45	1.094013
C20	C21	1.501926
C20	H44	1.093899
C21	C22	1.327483
C21	H46	1.085569
C22	H48	1.084059
C22	H47	1.082301

Solvation input


CPCM Dielectric	-0.03936990Eh
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	-965.41369979	Eh
Nuclear Repulsion	1897.39961367	Eh
Electronic Energy	-2862.81331345	Eh
One Electron Energy	-5080.62546969	Eh
Two Electron Energy	2217.81215624	Eh
Potential Energy	-1926.42374611	Eh
Kinetic Energy	961.01004633	Eh
Virial Ratio	2.00458232
Dispersion correction	-0.026913842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.70040	-13.03473	1.66567
y	-15.35257	12.83550	-2.51708
z	-4.55368	4.78782	0.23414
μ [Debye]			7.69496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41369979	Eh
Final Single Point Energy	-965.44061363
CPCM Dielectric	-0.0393699	Eh
Nuclear Repulsion	1897.39961367	Eh
Dispersion correction	-0.026913842	Eh

Report data

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