Bioallethrin_CONF204_gas

Title:	Bioallethrin_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453882
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_CONF204_gas
O	-0.503974	0.033020	0.135957
O	0.662954	1.458699	1.401459
O	-4.790109	1.806813	0.022244
C	2.766689	1.285415	-0.893962
C	3.152983	0.308982	0.174225
C	1.743296	0.286124	-0.384353
C	3.260480	1.063339	-2.304131
C	2.670459	2.747325	-0.530947
C	4.048372	-0.838638	-0.077925
C	0.616888	0.679185	0.486679
C	5.188693	-1.111477	0.559922
C	-1.674133	0.294960	0.909954
C	5.771330	-0.268474	1.653040
C	5.998205	-2.323731	0.206056
C	-2.416580	1.560667	0.495404
C	-2.647013	-0.827666	0.663296
C	-3.860226	-0.375290	0.322884
C	-3.841483	1.099053	0.241102
C	-2.224754	-2.240128	0.841394
C	-5.090715	-1.163275	0.035318
C	-5.135286	-1.772640	-1.337388
C	-4.180745	-1.726036	-2.255875
H	3.213459	0.746527	1.165022
H	1.514810	-0.523845	-1.068458
H	3.271080	0.013128	-2.592332
H	2.629129	1.595030	-3.017868
H	4.278366	1.441655	-2.412655
H	3.641531	3.222424	-0.682808
H	1.950420	3.261962	-1.170376
H	2.376267	2.911424	0.501975
H	3.737794	-1.524191	-0.861200
H	-1.402854	0.326584	1.970193
H	6.772284	0.072952	1.376917
H	5.884556	-0.848948	2.572044
H	5.180411	0.614074	1.887558
H	6.999531	-2.043957	-0.130734
H	5.532584	-2.913380	-0.582628
H	6.132727	-2.972978	1.074808
H	-2.006578	1.975417	-0.428265
H	-2.381514	2.350630	1.244802
H	-3.056706	-2.932450	0.731677
H	-1.467276	-2.510549	0.104153
H	-1.773487	-2.390209	1.824700
H	-5.961676	-0.512510	0.155052
H	-5.215365	-1.959764	0.776559
H	-6.058229	-2.294794	-1.569365
H	-4.314484	-2.196032	-3.220309
H	-3.240260	-1.216166	-2.090891

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	1.340473
O1	C12	1.427220
O2	C10	1.202741
O3	C18	1.203625
C4	C6	1.518426
C4	C7	1.510538
C4	C5	1.497888
C4	C8	1.509378
C5	C6	1.516492
C5	H23	1.084796
C5	C9	1.477272
C6	H24	1.084553
C6	C10	1.477156
C7	H27	1.091326
C7	H26	1.091201
C7	H25	1.089089
C8	H28	1.091678
C8	H30	1.086465
C8	H29	1.091869
C9	H31	1.086260
C9	C11	1.334774
C11	C14	1.500030
C11	C13	1.498341
C12	H32	1.094851
C12	C15	1.524826
C12	C16	1.505863
C13	H34	1.092858
C13	H33	1.093035
C13	H35	1.087692
C14	H38	1.092862
C14	H36	1.092865
C14	H37	1.089271
C15	H40	1.089435
C15	C18	1.519245
C15	H39	1.092375
C16	C19	1.484948
C16	C17	1.338809
C17	C18	1.476728
C17	C20	1.489200
C19	H42	1.091066
C19	H43	1.092271
C19	H41	1.087884
C20	H44	1.093803
C20	C21	1.502543
C20	H45	1.095158
C21	H46	1.085487
C21	C22	1.325496
C22	H47	1.081164
C22	H48	1.082451

Total SCF energy

	Value	Units
Total Energy	-965.40710500	Eh
Nuclear Repulsion	1779.30322513	Eh
Electronic Energy	-2744.71033012	Eh
One Electron Energy	-4844.64060879	Eh
Two Electron Energy	2099.93027867	Eh
Potential Energy	-1926.44937727	Eh
Kinetic Energy	961.04227228	Eh
Virial Ratio	2.00454177
Dispersion correction	-0.022132062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.37177	-23.13070	1.24107
y	-8.10875	6.76770	-1.34105
z	-4.63911	4.55642	-0.08269
μ [Debye]			4.64913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.407105	Eh
Final Single Point Energy	-965.42923706
Nuclear Repulsion	1779.30322513	Eh
Dispersion correction	-0.022132062	Eh

Report data

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