Bioallethrin_S_CONF202_gas

Title:	Bioallethrin_S_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454121
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF202_gas
O	-0.533618	0.010658	-0.272853
O	0.625774	-1.463469	-1.487170
O	-4.611386	-1.993045	0.426155
C	2.769633	-1.079492	0.755479
C	3.130747	-0.224945	-0.419637
C	1.740693	-0.130886	0.159694
C	2.649217	-2.571729	0.567797
C	3.299928	-0.693239	2.114696
C	4.045075	0.940321	-0.306908
C	0.592529	-0.619916	-0.630277
C	5.370216	0.882204	-0.442189
C	-1.732214	-0.370227	-0.947584
C	6.221314	2.111637	-0.344551
C	6.110300	-0.392555	-0.709815
C	-2.354129	-1.653678	-0.408085
C	-2.754574	0.703509	-0.683720
C	-3.890382	0.204910	-0.179352
C	-3.756612	-1.252691	0.012014
C	-2.446921	2.119986	-1.005074
C	-5.132311	0.947892	0.201934
C	-4.953040	1.674326	1.501858
C	-5.075715	2.984866	1.659652
H	3.170496	-0.760633	-1.364542
H	1.527308	0.745566	0.762443
H	3.618622	-3.039665	0.750628
H	1.941884	-3.000006	1.280812
H	2.327543	-2.851474	-0.431622
H	4.304268	-1.096628	2.258031
H	3.364282	0.385640	2.249156
H	2.663016	-1.095058	2.904587
H	3.588195	1.906900	-0.114490
H	-1.532075	-0.444096	-2.021381
H	6.782108	2.275037	-1.268249
H	5.629870	3.005634	-0.150928
H	6.960204	2.016336	0.454950
H	6.622718	-0.349206	-1.674245
H	6.884383	-0.556169	0.043887
H	5.461673	-1.266563	-0.714476
H	-1.810519	-2.029996	0.460856
H	-2.379659	-2.460319	-1.140271
H	-3.326859	2.756001	-0.943051
H	-2.022520	2.208886	-2.007125
H	-1.703602	2.515471	-0.310737
H	-5.414862	1.653921	-0.582765
H	-5.951369	0.229487	0.293768
H	-4.697339	1.055643	2.356325
H	-4.935418	3.455681	2.622743
H	-5.334303	3.637849	0.834342

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	1.339247
O1	C12	1.427224
O2	C10	1.202893
O3	C18	1.204274
C4	C8	1.509263
C4	C7	1.508806
C4	C6	1.521029
C4	C5	1.497181
C5	C9	1.485446
C5	C6	1.508881
C5	H23	1.086916
C6	H24	1.084900
C6	C10	1.476985
C7	H25	1.091850
C7	H27	1.086540
C7	H26	1.091848
C8	H28	1.091772
C8	H30	1.091349
C8	H29	1.089128
C9	H31	1.086296
C9	C11	1.333296
C11	C14	1.498118
C11	C13	1.498468
C12	C16	1.505906
C12	H32	1.094784
C12	C15	1.524823
C13	H33	1.092890
C13	H34	1.089278
C13	H35	1.092814
C14	H36	1.092967
C14	H37	1.092722
C14	H38	1.088406
C15	H40	1.089687
C15	C18	1.517970
C15	H39	1.091872
C16	C19	1.484697
C16	C17	1.339047
C17	C18	1.476183
C17	C20	1.496592
C19	H43	1.091346
C19	H42	1.091845
C19	H41	1.087498
C20	C21	1.499882
C20	H44	1.092733
C20	H45	1.093341
C21	H46	1.085479
C21	C22	1.325693
C22	H48	1.083693
C22	H47	1.081154

Total SCF energy

	Value	Units
Total Energy	-965.40649529	Eh
Nuclear Repulsion	1771.82208298	Eh
Electronic Energy	-2737.22857828	Eh
One Electron Energy	-4829.68079942	Eh
Two Electron Energy	2092.45222114	Eh
Potential Energy	-1926.46017991	Eh
Kinetic Energy	961.05368462	Eh
Virial Ratio	2.00452921
Dispersion correction	-0.022502905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.10520	-22.84464	1.26056
y	8.55234	-7.25729	1.29505
z	4.73210	-4.74105	-0.00895
μ [Debye]			4.59372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40649529	Eh
Final Single Point Energy	-965.4289982
Nuclear Repulsion	1771.82208298	Eh
Dispersion correction	-0.022502905	Eh

Report data

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