Bioallethrin_S_CONF181_gas

Title:	Bioallethrin_S_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454112
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_CONF181_gas
O	-0.274345	0.018091	-0.857559
O	0.532451	2.012828	-0.221034
O	-4.593210	-1.492466	-1.226270
C	3.037556	1.024161	-1.850003
C	3.284319	0.874671	-0.387814
C	2.016912	0.299880	-0.985231
C	2.738197	2.393657	-2.409297
C	3.800238	0.143446	-2.811117
C	4.336718	-0.029996	0.143726
C	0.711561	0.899720	-0.643451
C	4.220857	-0.800136	1.226482
C	-1.625014	0.409256	-0.608107
C	5.348582	-1.671709	1.690240
C	2.979577	-0.865367	2.063515
C	-2.553209	-0.236199	-1.629110
C	-2.096170	-0.110652	0.728668
C	-3.219615	-0.832501	0.618776
C	-3.613805	-0.938227	-0.799469
C	-1.357860	0.224667	1.973202
C	-4.026664	-1.453379	1.707197
C	-4.927062	-0.504430	2.446301
C	-5.020043	0.805231	2.265576
H	3.117323	1.782746	0.187346
H	1.994220	-0.776147	-1.114219
H	2.239669	3.043854	-1.694951
H	3.670416	2.877740	-2.706279
H	2.108607	2.323374	-3.298345
H	4.769570	0.585274	-3.051320
H	3.981043	-0.854081	-2.410926
H	3.249400	0.031123	-3.746266
H	5.282665	-0.035438	-0.390701
H	-1.694540	1.500155	-0.624808
H	5.038066	-2.718007	1.747086
H	6.211462	-1.613443	1.028172
H	5.675861	-1.390279	2.694121
H	2.534882	-1.863275	2.022285
H	3.214650	-0.674482	3.113204
H	2.223127	-0.145362	1.758689
H	-2.022044	-0.971895	-2.236113
H	-3.008999	0.478778	-2.314536
H	-1.174456	1.298110	2.038222
H	-0.378689	-0.260429	1.984414
H	-1.899579	-0.085296	2.864327
H	-4.642521	-2.249266	1.278889
H	-3.370230	-1.948481	2.430350
H	-5.555526	-0.972778	3.197341
H	-5.706456	1.399796	2.852250
H	-4.427491	1.334359	1.530476

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	1.428126
O1	C10	1.339822
O2	C10	1.203963
O3	C18	1.203567
C4	C7	1.509286
C4	C5	1.490381
C4	C6	1.521226
C4	C8	1.510325
C5	C9	1.486103
C5	H23	1.087795
C5	C6	1.514468
C6	H24	1.083968
C6	C10	1.476673
C7	H25	1.087003
C7	H26	1.091589
C7	H27	1.091664
C8	H28	1.092023
C8	H30	1.091120
C8	H29	1.089910
C9	H31	1.086489
C9	C11	1.333754
C11	C13	1.498824
C11	C14	1.498551
C12	H32	1.093240
C12	C15	1.523353
C12	C16	1.509722
C13	H33	1.092882
C13	H34	1.089170
C13	H35	1.092745
C14	H37	1.092494
C14	H38	1.087907
C14	H36	1.093286
C15	H39	1.091713
C15	C18	1.518556
C15	H40	1.090296
C16	C17	1.339877
C16	C19	1.485397
C17	C18	1.475799
C17	C20	1.490462
C19	H43	1.087952
C19	H41	1.090937
C19	H42	1.092804
C20	H44	1.093693
C20	H45	1.094980
C20	C21	1.502496
C21	H46	1.085531
C21	C22	1.325337
C22	H48	1.082343
C22	H47	1.081137

Total SCF energy

	Value	Units
Total Energy	-965.40508205	Eh
Nuclear Repulsion	1811.52562505	Eh
Electronic Energy	-2776.93070710	Eh
One Electron Energy	-4909.02203423	Eh
Two Electron Energy	2132.09132714	Eh
Potential Energy	-1926.44274719	Eh
Kinetic Energy	961.03766514	Eh
Virial Ratio	2.00454448
Dispersion correction	-0.023756714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98405	-18.62606	1.35799
y	-0.24828	0.10986	-0.13842
z	6.40216	-5.85269	0.54946
μ [Debye]			3.74016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40508205	Eh
Final Single Point Energy	-965.42883876
Nuclear Repulsion	1811.52562505	Eh
Dispersion correction	-0.023756714	Eh

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