Bioallethrin_CONF151_gas

Title:	Bioallethrin_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453872
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_CONF151_gas
O	-0.559036	0.069923	1.012028
O	0.475346	-1.918630	0.944729
O	-5.094819	0.949135	1.083637
C	2.947240	-0.252975	1.908210
C	3.024942	-0.494342	0.435215
C	1.756600	0.097582	1.034932
C	3.674931	0.922612	2.518255
C	2.902726	-1.448013	2.829500
C	3.860150	0.303709	-0.479419
C	0.525001	-0.716939	0.998305
C	4.293087	-0.066415	-1.687517
C	-1.850100	-0.536273	0.920400
C	3.974480	-1.372113	-2.351640
C	5.164261	0.843246	-2.501538
C	-2.862989	0.247930	1.743306
C	-2.363646	-0.463353	-0.497243
C	-3.579471	0.095588	-0.560909
C	-4.016632	0.502729	0.788517
C	-1.554095	-0.990502	-1.625594
C	-4.420830	0.333408	-1.766749
C	-4.006687	1.519592	-2.591858
C	-2.953035	2.297832	-2.388181
H	2.906684	-1.537753	0.165719
H	1.597100	1.158678	0.880671
H	3.244997	1.168142	3.490502
H	4.728756	0.683913	2.671653
H	3.624397	1.823480	1.907977
H	2.359849	-1.212293	3.746991
H	2.433275	-2.317128	2.376516
H	3.919606	-1.726420	3.112203
H	4.152277	1.288660	-0.128863
H	-1.785664	-1.578773	1.242124
H	3.486132	-1.198115	-3.314040
H	3.320471	-2.016600	-1.768154
H	4.889207	-1.930792	-2.566187
H	4.695539	1.084420	-3.459080
H	6.119252	0.365641	-2.735150
H	5.377142	1.779789	-1.987235
H	-2.448356	1.206743	2.062063
H	-3.199724	-0.273831	2.639092
H	-0.660056	-0.381083	-1.775568
H	-1.211918	-2.006042	-1.421273
H	-2.109629	-0.984697	-2.561159
H	-5.458742	0.472848	-1.450922
H	-4.427118	-0.554043	-2.408716
H	-4.658994	1.734188	-3.432618
H	-2.745911	3.133133	-3.042718
H	-2.267672	2.145763	-1.564329

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	1.429236
O1	C10	1.339581
O2	C10	1.203909
O3	C18	1.203687
C4	C5	1.494660
C4	C8	1.509594
C4	C6	1.517606
C4	C7	1.511190
C5	H23	1.084122
C5	C6	1.522736
C5	C9	1.473436
C6	H24	1.084049
C6	C10	1.477032
C7	H27	1.089292
C7	H26	1.091355
C7	H25	1.091051
C8	H30	1.091548
C8	H28	1.091819
C8	H29	1.086710
C9	C11	1.335637
C9	H31	1.085521
C11	C14	1.499686
C11	C13	1.499139
C12	H32	1.092916
C12	C16	1.509556
C12	C15	1.522528
C13	H33	1.093148
C13	H35	1.093105
C13	H34	1.087910
C14	H38	1.089467
C14	H37	1.093018
C14	H36	1.093047
C15	C18	1.519025
C15	H39	1.092176
C15	H40	1.089981
C16	C17	1.339664
C16	C19	1.485407
C17	C18	1.475745
C17	C20	1.489461
C19	H41	1.092332
C19	H42	1.090942
C19	H43	1.088087
C20	C21	1.503114
C20	H44	1.093824
C20	H45	1.095322
C21	C22	1.325641
C21	H46	1.085557
C22	H48	1.082395
C22	H47	1.081225

Total SCF energy

	Value	Units
Total Energy	-965.40658887	Eh
Nuclear Repulsion	1802.32301982	Eh
Electronic Energy	-2767.72960868	Eh
One Electron Energy	-4890.61772803	Eh
Two Electron Energy	2122.88811935	Eh
Potential Energy	-1926.44416832	Eh
Kinetic Energy	961.03757946	Eh
Virial Ratio	2.00454614
Dispersion correction	-0.022562844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.40807	-23.02183	1.38624
y	0.63147	-0.71934	-0.08787
z	-8.69317	8.07863	-0.61454
μ [Debye]			3.86073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40658887	Eh
Final Single Point Energy	-965.42915171
Nuclear Repulsion	1802.32301982	Eh
Dispersion correction	-0.022562844	Eh

Report data

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