Allethrin_RS_CONF105_water

Title:	Allethrin_RS_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453778
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_CONF105_water
O	0.049798	1.272592	1.226141
O	0.466069	0.657050	-0.882394
O	-3.901532	1.512672	-1.382303
C	3.394353	1.548221	-0.367204
C	3.320725	0.177252	0.208030
C	2.268709	1.230652	0.596443
C	3.140027	1.797859	-1.833390
C	4.450509	2.469706	0.199410
C	2.975175	-1.022420	-0.591654
C	0.870807	1.025958	0.195839
C	2.639532	-2.204515	-0.065950
C	-1.354214	1.061523	1.076853
C	2.518475	-2.443382	1.408478
C	2.366785	-3.396503	-0.930438
C	-2.086909	2.021652	0.146113
C	-1.734361	-0.315616	0.598745
C	-2.714254	-0.267513	-0.317993
C	-3.028568	1.127456	-0.626130
C	-1.104551	-1.525283	1.179518
C	-3.440584	-1.412152	-0.936505
C	-4.622756	-1.897338	-0.147699
C	-5.001213	-1.471949	1.051519
H	4.005566	-0.013509	1.028963
H	2.381974	1.638202	1.593844
H	4.084784	1.734478	-2.376392
H	2.451367	1.098476	-2.297207
H	2.743958	2.803284	-1.985542
H	5.399332	2.326626	-0.320933
H	4.160726	3.515366	0.081093
H	4.623078	2.288561	1.260944
H	3.039185	-0.939671	-1.672014
H	-1.724323	1.174895	2.098350
H	2.442974	-1.523708	1.986506
H	3.381235	-3.002359	1.781781
H	1.639172	-3.051021	1.631905
H	3.015315	-4.233711	-0.659865
H	2.515123	-3.181842	-1.988468
H	1.340104	-3.746742	-0.795374
H	-1.418888	2.535623	-0.547442
H	-2.641355	2.789627	0.686057
H	-0.156949	-1.735837	0.676818
H	-0.880710	-1.387628	2.237777
H	-1.735567	-2.405532	1.069717
H	-2.759052	-2.253920	-1.090152
H	-3.781414	-1.135777	-1.938362
H	-5.196331	-2.681814	-0.631723
H	-5.866028	-1.898724	1.542864
H	-4.472406	-0.694920	1.590640

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	1.427616
O1	C10	1.340301
O2	C10	1.209336
O3	C18	1.217479
C4	C5	1.488580
C4	C7	1.508874
C4	C6	1.515434
C4	C8	1.511837
C5	C6	1.538588
C5	H23	1.085969
C5	C9	1.482603
C6	H24	1.083390
C6	C10	1.468507
C7	H25	1.091528
C7	H27	1.091284
C7	H26	1.085594
C8	H28	1.091556
C8	H29	1.091503
C8	H30	1.090618
C9	C11	1.336551
C9	H31	1.085413
C11	C13	1.498549
C11	C14	1.497520
C12	C16	1.506523
C12	C15	1.524784
C12	H32	1.092378
C13	H34	1.093693
C13	H33	1.088860
C13	H35	1.091933
C14	H38	1.093153
C14	H37	1.089730
C14	H36	1.093032
C15	H40	1.090291
C15	H39	1.091530
C15	C18	1.510850
C16	C17	1.342726
C16	C19	1.482313
C17	C18	1.462765
C17	C20	1.490071
C19	H43	1.088612
C19	H42	1.090397
C19	H41	1.093156
C20	H44	1.093923
C20	C21	1.501716
C20	H45	1.093739
C21	C22	1.327520
C21	H46	1.085666
C22	H48	1.083542
C22	H47	1.082341

Solvation input


CPCM Dielectric	-0.04004121Eh
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	-965.41217850	Eh
Nuclear Repulsion	1881.64905235	Eh
Electronic Energy	-2847.06123085	Eh
One Electron Energy	-5050.15685094	Eh
Two Electron Energy	2203.09562009	Eh
Potential Energy	-1926.41338509	Eh
Kinetic Energy	961.00120658	Eh
Virial Ratio	2.00458998
Dispersion correction	-0.025936227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76721	-13.58709	2.18012
y	-11.27081	10.24929	-1.02152
z	3.04731	-0.77588	2.27142
μ [Debye]			8.41323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4121785	Eh
Final Single Point Energy	-965.43811473
CPCM Dielectric	-0.04004121	Eh
Nuclear Repulsion	1881.64905235	Eh
Dispersion correction	-0.025936227	Eh

Report data

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