Bioallethrin_CONF229_gas

Title:	Bioallethrin_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453886
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_CONF229_gas
O	-0.454349	-0.052869	0.286039
O	0.636482	1.850942	0.708427
O	-4.690980	1.481835	-0.910824
C	2.836756	0.567108	-1.110076
C	3.198741	0.367606	0.328973
C	1.826383	-0.039589	-0.148582
C	3.410650	-0.381747	-2.133955
C	2.664235	1.972244	-1.632361
C	4.154972	-0.677393	0.775840
C	0.645371	0.710832	0.325458
C	5.475386	-0.513268	0.861472
C	-1.669171	0.540616	0.740176
C	6.168705	0.761137	0.487181
C	6.369289	-1.610664	1.353302
C	-2.341153	1.448648	-0.283541
C	-2.660974	-0.564426	0.994893
C	-3.844422	-0.314203	0.420790
C	-3.772355	0.945925	-0.347696
C	-2.281852	-1.722667	1.844827
C	-5.102435	-1.118856	0.457486
C	-5.177111	-2.044198	-0.723297
C	-6.018617	-1.901746	-1.736948
H	3.197560	1.281528	0.917438
H	1.657242	-1.103167	-0.279955
H	4.407997	-0.055854	-2.435709
H	3.503797	-1.399347	-1.756924
H	2.784415	-0.408426	-3.027285
H	3.621716	2.339137	-2.007976
H	1.957808	1.998067	-2.464417
H	2.314678	2.668263	-0.874506
H	3.734799	-1.636151	1.066129
H	-1.474424	1.080493	1.673039
H	5.490009	1.510955	0.084938
H	6.941842	0.574536	-0.262117
H	6.675919	1.196563	1.351927
H	5.810976	-2.510524	1.608271
H	6.924097	-1.297495	2.241124
H	7.113574	-1.878238	0.599257
H	-1.883571	1.334958	-1.269161
H	-2.296528	2.506251	-0.027354
H	-1.836452	-1.387890	2.783970
H	-3.133877	-2.357588	2.080188
H	-1.531638	-2.337703	1.345014
H	-5.958515	-0.441460	0.449469
H	-5.157378	-1.694848	1.385015
H	-4.460819	-2.860457	-0.731789
H	-6.019624	-2.588110	-2.572581
H	-6.730198	-1.086661	-1.772746

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	1.339469
O1	C12	1.426274
O2	C10	1.202745
O3	C18	1.203405
C4	C6	1.520988
C4	C8	1.508957
C4	C5	1.497230
C4	C7	1.509307
C5	C6	1.509050
C5	H23	1.086989
C5	C9	1.485291
C6	H24	1.084927
C6	C10	1.477374
C7	H26	1.089192
C7	H27	1.091293
C7	H25	1.091770
C8	H28	1.092001
C8	H30	1.086728
C8	H29	1.091798
C9	C11	1.333328
C9	H31	1.086292
C11	C14	1.498412
C11	C13	1.498297
C12	H32	1.095275
C12	C15	1.524493
C12	C16	1.506543
C13	H34	1.092707
C13	H33	1.088418
C13	H35	1.092999
C14	H36	1.089252
C14	H37	1.092756
C14	H38	1.092767
C15	H40	1.089104
C15	H39	1.092590
C15	C18	1.518284
C16	C19	1.485814
C16	C17	1.338938
C17	C18	1.477730
C17	C20	1.493790
C19	H41	1.091992
C19	H43	1.091285
C19	H42	1.088332
C20	H44	1.091697
C20	C21	1.502026
C20	H45	1.093204
C21	H46	1.086013
C21	C22	1.325109
C22	H48	1.082586
C22	H47	1.081378

Total SCF energy

	Value	Units
Total Energy	-965.40607706	Eh
Nuclear Repulsion	1767.88130657	Eh
Electronic Energy	-2733.28738363	Eh
One Electron Energy	-4821.88687050	Eh
Two Electron Energy	2088.59948687	Eh
Potential Energy	-1926.45579264	Eh
Kinetic Energy	961.04971558	Eh
Virial Ratio	2.00453292
Dispersion correction	-0.022386663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.97221	-22.62063	1.35158
y	-8.05011	6.81931	-1.23080
z	-2.19187	2.67394	0.48207
μ [Debye]			4.80529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40607706	Eh
Final Single Point Energy	-965.42846372
Nuclear Repulsion	1767.88130657	Eh
Dispersion correction	-0.022386663	Eh

Report data

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