Bioallethrin_CONF5_gas

Title:	Bioallethrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453908
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_CONF5_gas
O	-0.424550	0.350890	1.674439
O	-0.160567	0.112236	-0.535799
O	-4.241050	2.383247	-0.362031
C	2.402948	-1.442142	0.438029
C	2.769085	-0.106594	-0.135490
C	1.702538	-0.186792	0.932502
C	3.344536	-2.103824	1.416081
C	1.678004	-2.430862	-0.441714
C	4.052896	0.558700	0.165149
C	0.297487	0.103893	0.577453
C	4.955775	0.977568	-0.724006
C	-1.817978	0.628717	1.556781
C	4.820026	0.828146	-2.208671
C	6.221267	1.646928	-0.277675
C	-2.198155	1.940037	0.876227
C	-2.627896	-0.424992	0.841519
C	-3.592837	0.124448	0.092690
C	-3.468824	1.593994	0.117913
C	-2.381662	-1.871024	1.072276
C	-4.663547	-0.566206	-0.679889
C	-4.225078	-1.113388	-2.008896
C	-2.999253	-1.073258	-2.512224
H	2.368563	0.070638	-1.127856
H	1.983880	0.129943	1.931042
H	3.817025	-1.397450	2.096946
H	2.813362	-2.839654	2.021949
H	4.141355	-2.624162	0.881875
H	1.058480	-3.104114	0.155526
H	1.040960	-1.953812	-1.182410
H	2.404394	-3.045793	-0.975861
H	4.274422	0.719328	1.216261
H	-2.137979	0.647831	2.602823
H	4.863314	1.802098	-2.701552
H	3.898638	0.341217	-2.517973
H	5.650112	0.242137	-2.610214
H	6.301241	2.653694	-0.695218
H	7.099620	1.096303	-0.623636
H	6.283268	1.729230	0.806655
H	-1.444491	2.255010	0.153013
H	-2.357130	2.765724	1.568997
H	-3.211715	-2.481391	0.721409
H	-1.492180	-2.200948	0.531117
H	-2.213091	-2.084661	2.129240
H	-5.486803	0.135162	-0.844201
H	-5.089975	-1.383770	-0.088262
H	-5.017149	-1.577971	-2.588343
H	-2.790845	-1.495403	-3.485999
H	-2.167500	-0.617988	-1.991116

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	1.336310
O1	C12	1.425718
O2	C10	1.203833
O3	C18	1.203993
C4	C7	1.510297
C4	C6	1.520191
C4	C5	1.498889
C4	C8	1.508993
C5	H23	1.084721
C5	C6	1.511476
C5	C9	1.476879
C6	H24	1.084692
C6	C10	1.478082
C7	H25	1.088939
C7	H27	1.091352
C7	H26	1.091177
C8	H29	1.087213
C8	H28	1.092600
C8	H30	1.091373
C9	H31	1.086145
C9	C11	1.334630
C11	C13	1.498327
C11	C14	1.499575
C12	H32	1.094061
C12	C15	1.525532
C12	C16	1.509261
C13	H33	1.092423
C13	H34	1.087071
C13	H35	1.092559
C14	H36	1.092848
C14	H38	1.089215
C14	H37	1.092877
C15	H39	1.090988
C15	H40	1.089478
C15	C18	1.519666
C16	C19	1.484887
C16	C17	1.339306
C17	C18	1.474985
C17	C20	1.490068
C19	H43	1.091435
C19	H42	1.092191
C19	H41	1.088413
C20	H45	1.095570
C20	C21	1.502639
C20	H44	1.093922
C21	C22	1.325744
C21	H46	1.085805
C22	H48	1.081960
C22	H47	1.081609

Total SCF energy

	Value	Units
Total Energy	-965.40356696	Eh
Nuclear Repulsion	1832.04511574	Eh
Electronic Energy	-2797.44868270	Eh
One Electron Energy	-4950.29407480	Eh
Two Electron Energy	2152.84539210	Eh
Potential Energy	-1926.44756194	Eh
Kinetic Energy	961.04399499	Eh
Virial Ratio	2.00453629
Dispersion correction	-0.024278727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.09097	-21.78415	1.30682
y	-11.27509	10.10934	-1.16574
z	-4.07159	5.04215	0.97056
μ [Debye]			5.08914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40356696	Eh
Final Single Point Energy	-965.42784568
Nuclear Repulsion	1832.04511574	Eh
Dispersion correction	-0.024278727	Eh

Report data

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