Bioallethrin_CONF42_gas

Title:	Bioallethrin_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453900
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_CONF42_gas
O	-0.370643	0.073075	0.979080
O	0.537865	-1.975285	1.089875
O	-4.792734	1.344673	1.060756
C	3.046157	-0.309535	2.033572
C	3.209857	-0.763293	0.623771
C	1.939995	-0.039442	1.024864
C	3.798369	0.913681	2.501202
C	2.858608	-1.344697	3.115703
C	4.173218	-0.127288	-0.311307
C	0.661867	-0.778578	1.042037
C	3.980570	0.028503	-1.621925
C	-1.699620	-0.449850	0.966035
C	2.733386	-0.409243	-2.328256
C	5.020932	0.661440	-2.495343
C	-2.632605	0.465456	1.747863
C	-2.252997	-0.460575	-0.438139
C	-3.434813	0.165797	-0.514380
C	-3.781089	0.747266	0.795681
C	-1.517003	-1.136444	-1.535976
C	-4.313588	0.340887	-1.712283
C	-3.846402	1.478860	-2.570640
C	-3.477023	1.366921	-3.839145
H	3.065746	-1.832119	0.483161
H	1.854563	0.994039	0.709030
H	4.804763	0.644943	2.828636
H	3.894593	1.669975	1.722257
H	3.289423	1.375021	3.349143
H	3.832129	-1.641673	3.509911
H	2.277319	-0.941379	3.947215
H	2.358423	-2.241548	2.759494
H	5.115842	0.207365	0.113100
H	-1.693788	-1.465961	1.368934
H	2.218691	0.446317	-2.774304
H	2.030984	-0.922054	-1.674346
H	2.975507	-1.087345	-3.150547
H	4.618123	1.534516	-3.015184
H	5.360031	-0.031966	-3.268984
H	5.893445	0.982165	-1.927451
H	-2.138041	1.404901	2.002716
H	-2.994809	0.028378	2.678646
H	-0.603820	-0.586860	-1.778469
H	-1.212481	-2.142583	-1.243498
H	-2.108214	-1.197116	-2.447335
H	-5.331880	0.540184	-1.366770
H	-4.351291	-0.578772	-2.300747
H	-3.813594	2.451014	-2.088457
H	-3.146401	2.223147	-4.410893
H	-3.498173	0.416247	-4.359085

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	1.428216
O1	C10	1.339908
O2	C10	1.204065
O3	C18	1.204403
C4	C6	1.521196
C4	C5	1.490045
C4	C8	1.509219
C4	C7	1.510218
C5	C6	1.515713
C5	C9	1.485577
C5	H23	1.087625
C6	H24	1.084035
C6	C10	1.476560
C7	H26	1.089952
C7	H27	1.091267
C7	H25	1.091908
C8	H28	1.091484
C8	H29	1.091776
C8	H30	1.086928
C9	C11	1.333830
C9	H31	1.086579
C11	C14	1.498606
C11	C13	1.498664
C12	H32	1.093089
C12	C16	1.509320
C12	C15	1.522991
C13	H35	1.092981
C13	H34	1.088091
C13	H33	1.093550
C14	H38	1.089332
C14	H37	1.092850
C14	H36	1.093047
C15	C18	1.518250
C15	H39	1.091834
C15	H40	1.090223
C16	C17	1.339718
C16	C19	1.484497
C17	C20	1.495952
C17	C18	1.474542
C19	H41	1.093046
C19	H42	1.091143
C19	H43	1.088020
C20	H44	1.093626
C20	C21	1.500007
C20	H45	1.092467
C21	H46	1.085661
C21	C22	1.325925
C22	H48	1.083774
C22	H47	1.081355

Total SCF energy

	Value	Units
Total Energy	-965.40594282	Eh
Nuclear Repulsion	1809.85693983	Eh
Electronic Energy	-2775.26288264	Eh
One Electron Energy	-4905.63900081	Eh
Two Electron Energy	2130.37611817	Eh
Potential Energy	-1926.44298453	Eh
Kinetic Energy	961.03704171	Eh
Virial Ratio	2.00454603
Dispersion correction	-0.023383249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02037	-19.68172	1.33865
y	0.58617	-0.68839	-0.10222
z	-9.43995	8.89419	-0.54576
μ [Debye]			3.68367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40594282	Eh
Final Single Point Energy	-965.42932607
Nuclear Repulsion	1809.85693983	Eh
Dispersion correction	-0.023383249	Eh

Report data

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