Allethrin_RS_CONF7_octanol

Title:	Allethrin_RS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453765
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_CONF7_octanol
O	0.030946	1.596611	1.314863
O	0.161709	0.707047	-0.732116
O	-3.969635	1.712390	-1.137303
C	3.196618	1.324105	-0.594748
C	3.036306	0.018066	0.104995
C	2.155469	1.215516	0.500325
C	2.806578	1.494374	-2.042279
C	4.407545	2.148579	-0.221123
C	2.475135	-1.188387	-0.547160
C	0.707954	1.141279	0.253025
C	2.139777	-2.312485	0.093736
C	-1.394558	1.496098	1.336796
C	2.235228	-2.481278	1.579200
C	1.626895	-3.508294	-0.648923
C	-2.148566	2.358443	0.329235
C	-1.897295	0.093834	1.107691
C	-2.909770	0.062734	0.228346
C	-3.133539	1.406519	-0.312530
C	-1.284941	-1.057537	1.811780
C	-3.632667	-1.149093	-0.268204
C	-2.795788	-1.858206	-1.293104
C	-2.330024	-3.094745	-1.167324
H	3.786042	-0.188878	0.862579
H	2.417835	1.684455	1.441483
H	2.516995	2.528458	-2.238846
H	3.666554	1.271740	-2.677212
H	1.987734	0.859030	-2.365950
H	4.676523	2.028289	0.829209
H	5.271581	1.851681	-0.819257
H	4.229968	3.211051	-0.399488
H	2.365345	-1.165946	-1.626540
H	-1.640359	1.796405	2.357798
H	3.036684	-3.176776	1.840878
H	1.315043	-2.913690	1.977936
H	2.417618	-1.548478	2.108983
H	2.226673	-4.396448	-0.432088
H	1.627414	-3.356863	-1.728452
H	0.603587	-3.745203	-0.343232
H	-1.502796	2.797599	-0.432400
H	-2.680117	3.183146	0.806677
H	-0.946914	-0.788291	2.812910
H	-1.971647	-1.899077	1.891037
H	-0.409783	-1.408814	1.258577
H	-4.585700	-0.848441	-0.711916
H	-3.864599	-1.825357	0.557270
H	-2.555463	-1.286815	-2.184998
H	-1.722028	-3.547646	-1.940162
H	-2.541485	-3.702457	-0.295016

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	1.339092
O1	C12	1.429212
O2	C10	1.207246
O3	C18	1.213616
C4	C5	1.490328
C4	C6	1.514915
C4	C8	1.511852
C4	C7	1.508797
C5	C6	1.538196
C5	H23	1.085755
C5	C9	1.481806
C6	C10	1.470363
C6	H24	1.083752
C7	H26	1.091909
C7	H25	1.091708
C7	H27	1.085786
C8	H30	1.091877
C8	H28	1.090879
C8	H29	1.092003
C9	C11	1.336716
C9	H31	1.085181
C11	C13	1.498067
C11	C14	1.498182
C12	C15	1.525564
C12	H32	1.092267
C12	C16	1.507175
C13	H35	1.088142
C13	H34	1.092113
C13	H33	1.092943
C14	H36	1.093421
C14	H37	1.090098
C14	H38	1.093953
C15	H40	1.091161
C15	H39	1.090855
C15	C18	1.512678
C16	C17	1.341388
C16	C19	1.482017
C17	C18	1.465734
C17	C20	1.495883
C19	H41	1.090421
C19	H42	1.089053
C19	H43	1.093312
C20	H45	1.092031
C20	H44	1.093409
C20	C21	1.501209
C21	C22	1.327323
C21	H46	1.086149
C22	H48	1.083952
C22	H47	1.082616

Solvation input


CPCM Dielectric	-0.03110579Eh
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	-965.42208917	Eh
Nuclear Repulsion	1912.78928410	Eh
Electronic Energy	-2878.21137327	Eh
One Electron Energy	-5112.63631272	Eh
Two Electron Energy	2234.42493945	Eh
Potential Energy	-1926.43106482	Eh
Kinetic Energy	961.00897564	Eh
Virial Ratio	2.00459217
Dispersion correction	-0.027068894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.84788	-14.92573	1.92215
y	-13.85398	13.25446	-0.59952
z	0.93736	1.35975	2.29711
μ [Debye]			7.76428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42208917	Eh
Final Single Point Energy	-965.44915807
CPCM Dielectric	-0.03110579	Eh
Nuclear Repulsion	1912.7892841	Eh
Dispersion correction	-0.027068894	Eh

Report data

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