Bioallethrin_CONF192_gas

Title:	Bioallethrin_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453876
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_CONF192_gas
O	-0.243378	-0.059295	0.849528
O	0.674535	-1.998648	0.190675
O	-4.700818	1.132103	1.038991
C	3.062466	-0.920921	1.953118
C	3.366282	-0.780751	0.501369
C	2.055517	-0.240387	1.038529
C	3.750271	-0.005732	2.938336
C	2.784071	-2.294724	2.513022
C	4.408566	0.146218	-0.009890
C	0.788861	-0.889343	0.644698
C	4.369510	0.765769	-1.190389
C	-1.561485	-0.494112	0.515544
C	3.233525	0.622056	-2.156287
C	5.480061	1.665276	-1.641172
C	-2.569539	0.061890	1.512640
C	-1.988355	0.064043	-0.821203
C	-3.166310	0.697364	-0.743452
C	-3.648081	0.695488	0.651848
C	-1.152990	-0.164180	-2.028404
C	-3.993968	1.290343	-1.837998
C	-4.939486	0.262811	-2.392293
C	-6.250014	0.266633	-2.196102
H	3.245460	-1.699735	-0.067479
H	1.989185	0.835104	1.155097
H	3.904286	0.997701	2.541569
H	3.157467	0.087380	3.849621
H	4.726653	-0.405543	3.220233
H	2.328843	-2.963714	1.786615
H	3.719229	-2.750718	2.843736
H	2.122664	-2.236850	3.379638
H	5.278227	0.299714	0.622332
H	-1.586018	-1.586275	0.481364
H	2.469885	-0.074783	-1.816235
H	3.594714	0.271881	-3.126397
H	2.754606	1.588383	-2.336019
H	5.926776	1.302962	-2.570348
H	6.272290	1.744441	-0.897761
H	5.109800	2.672828	-1.846941
H	-2.114394	0.831857	2.139156
H	-2.989392	-0.691993	2.178321
H	-1.623699	0.216265	-2.932881
H	-0.181861	0.326101	-1.928500
H	-0.951463	-1.228024	-2.164738
H	-3.352575	1.679257	-2.633416
H	-4.559652	2.135321	-1.441541
H	-4.484521	-0.542283	-2.962122
H	-6.885677	-0.508837	-2.601091
H	-6.733018	1.040067	-1.612768

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	1.427591
O1	C10	1.340318
O2	C10	1.204062
O3	C18	1.203648
C4	C8	1.509414
C4	C7	1.510398
C4	C5	1.489808
C4	C6	1.521034
C5	H23	1.087528
C5	C6	1.516126
C5	C9	1.485602
C6	H24	1.083821
C6	C10	1.476707
C7	H26	1.091113
C7	H27	1.092079
C7	H25	1.089964
C8	H29	1.091706
C8	H30	1.091711
C8	H28	1.087404
C9	H31	1.086083
C9	C11	1.333772
C11	C14	1.498547
C11	C13	1.498023
C12	H32	1.092973
C12	C15	1.522994
C12	C16	1.510181
C13	H34	1.092792
C13	H35	1.093369
C13	H33	1.088286
C14	H37	1.089291
C14	H38	1.092975
C14	H36	1.092792
C15	H40	1.089838
C15	C18	1.518441
C15	H39	1.092030
C16	C19	1.485683
C16	C17	1.339671
C17	C18	1.476133
C17	C20	1.494882
C19	H41	1.088294
C19	H43	1.091313
C19	H42	1.092450
C20	H44	1.093311
C20	C21	1.502355
C20	H45	1.091405
C21	C22	1.325137
C21	H46	1.086220
C22	H48	1.082484
C22	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-965.40505167	Eh
Nuclear Repulsion	1797.31168785	Eh
Electronic Energy	-2762.71673952	Eh
One Electron Energy	-4880.63151902	Eh
Two Electron Energy	2117.91477950	Eh
Potential Energy	-1926.44097027	Eh
Kinetic Energy	961.03591860	Eh
Virial Ratio	2.00454627
Dispersion correction	-0.023164075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65572	-18.23108	1.42464
y	1.60596	-1.45386	0.15210
z	-5.76487	5.32568	-0.43919
μ [Debye]			3.80898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40505167	Eh
Final Single Point Energy	-965.42821574
Nuclear Repulsion	1797.31168785	Eh
Dispersion correction	-0.023164075	Eh

Report data

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