Bioallethrin_CONF202_gas

Title:	Bioallethrin_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453880
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_CONF202_gas
O	-0.531756	-0.025540	0.289359
O	0.621652	1.445670	1.512972
O	-4.597378	1.999791	-0.395791
C	2.765314	1.093233	-0.734018
C	3.130471	0.221974	0.427600
C	1.739209	0.134772	-0.149691
C	3.291526	0.727428	-2.100606
C	2.645333	2.582546	-0.523699
C	4.045291	-0.940557	0.294555
C	0.591327	0.608729	0.649649
C	5.371037	-0.882676	0.424036
C	-1.731312	0.344997	0.967699
C	6.110674	0.388966	0.707818
C	6.222706	-2.109469	0.302423
C	-2.348578	1.640701	0.452527
C	-2.755029	-0.721003	0.678375
C	-3.886824	-0.209973	0.177413
C	-3.748223	1.250454	0.013702
C	-2.451932	-2.144456	0.972275
C	-5.128396	-0.942231	-0.225258
C	-4.944424	-1.640087	-1.540045
C	-5.062047	-2.947585	-1.725561
H	3.172138	0.744158	1.379993
H	1.526500	-0.733322	-0.764671
H	2.652490	1.142212	-2.882084
H	4.295971	1.131651	-2.240991
H	3.353722	-0.349410	-2.251984
H	1.933041	3.021197	-1.225510
H	2.330333	2.847288	0.482008
H	3.613529	3.053456	-0.706255
H	3.588571	-1.904775	0.089839
H	-1.534633	0.396133	2.043552
H	6.629456	0.330492	1.668137
H	5.460484	1.261598	0.731408
H	6.879478	0.566693	-0.048169
H	5.630986	-3.000664	0.096676
H	6.788001	-2.287681	1.220659
H	6.957678	-2.000144	-0.498963
H	-1.798404	2.037351	-0.403126
H	-2.379496	2.430173	1.203028
H	-3.332817	-2.777242	0.892143
H	-1.705711	-2.526780	0.273531
H	-2.033039	-2.255395	1.974521
H	-5.945905	-0.220541	-0.304345
H	-5.415181	-1.664894	0.542674
H	-4.689573	-1.002375	-2.380709
H	-4.916326	-3.397724	-2.697787
H	-5.319071	-3.618937	-0.914418

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	1.339187
O1	C12	1.427017
O2	C10	1.202795
O3	C18	1.204265
C4	C7	1.509396
C4	C8	1.508868
C4	C6	1.520847
C4	C5	1.497260
C5	C9	1.485286
C5	C6	1.508801
C5	H23	1.086952
C6	H24	1.084911
C6	C10	1.476893
C7	H26	1.091794
C7	H25	1.091385
C7	H27	1.089203
C8	H30	1.092010
C8	H29	1.086628
C8	H28	1.091931
C9	C11	1.333311
C9	H31	1.086378
C11	C13	1.498222
C11	C14	1.498383
C12	C15	1.524883
C12	H32	1.094878
C12	C16	1.506008
C13	H34	1.088481
C13	H35	1.092778
C13	H33	1.093054
C14	H37	1.092921
C14	H38	1.092866
C14	H36	1.089354
C15	H40	1.089713
C15	C18	1.517849
C15	H39	1.091863
C16	C19	1.484744
C16	C17	1.339057
C17	C18	1.476096
C17	C20	1.496612
C19	H42	1.091449
C19	H43	1.091914
C19	H41	1.087565
C20	H44	1.093349
C20	C21	1.499838
C20	H45	1.092798
C21	H46	1.085514
C21	C22	1.325821
C22	H48	1.083849
C22	H47	1.081241

Total SCF energy

	Value	Units
Total Energy	-965.40643220	Eh
Nuclear Repulsion	1772.25304256	Eh
Electronic Energy	-2737.65947476	Eh
One Electron Energy	-4830.54532985	Eh
Two Electron Energy	2092.88585509	Eh
Potential Energy	-1926.45895134	Eh
Kinetic Energy	961.05251914	Eh
Virial Ratio	2.00453036
Dispersion correction	-0.022518714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07206	-22.81606	1.25599
y	-8.45073	7.15085	-1.29988
z	-4.93865	4.93289	-0.00576
μ [Debye]			4.59442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4064322	Eh
Final Single Point Energy	-965.42895092
Nuclear Repulsion	1772.25304256	Eh
Dispersion correction	-0.022518714	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License