Bioallethrin_S_CONF13_gas

Title:	Bioallethrin_S_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454103
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_S_CONF13_gas
O	-0.369484	-0.094924	-1.006204
O	0.502673	1.967347	-1.136826
O	-4.752769	-1.472768	-1.017484
C	3.059703	0.355199	-2.021770
C	3.186331	0.805907	-0.607080
C	1.939825	0.058862	-1.035524
C	2.873735	1.389465	-3.104652
C	3.847364	-0.850764	-2.475812
C	4.148622	0.182951	0.338322
C	0.648272	0.773879	-1.072426
C	3.908531	-0.082004	1.623257
C	-1.707397	0.405851	-1.012916
C	4.953365	-0.699057	2.503261
C	2.601073	0.207661	2.295639
C	-2.622562	-0.561466	-1.752797
C	-2.260853	0.467678	0.390519
C	-3.422436	-0.190862	0.499661
C	-3.757558	-0.836525	-0.782681
C	-1.548221	1.217060	1.455545
C	-4.289842	-0.339600	1.709687
C	-3.761664	-1.396367	2.633908
C	-3.420700	-1.193747	3.898923
H	3.020051	1.871392	-0.464321
H	1.868896	-0.977194	-0.724734
H	2.329924	0.972834	-3.954645
H	2.336425	2.269294	-2.760143
H	3.849373	1.717151	-3.468419
H	4.849848	-0.557441	-2.794323
H	3.955518	-1.599221	-1.690921
H	3.359330	-1.329317	-3.326343
H	5.134378	-0.045626	-0.057316
H	-1.719879	1.402749	-1.460947
H	4.595595	-1.635367	2.938845
H	5.873723	-0.911279	1.960823
H	5.200386	-0.041337	3.340111
H	2.758210	0.807174	3.195381
H	1.905412	0.748321	1.657667
H	2.115934	-0.716690	2.620406
H	-2.106323	-1.496267	-1.979835
H	-3.003724	-0.166328	-2.694688
H	-0.612725	0.715824	1.715352
H	-2.137577	1.289903	2.366843
H	-1.285830	2.221290	1.120419
H	-4.377082	0.610802	2.241217
H	-5.295911	-0.614137	1.380705
H	-3.658656	-2.388621	2.205904
H	-3.045779	-1.995743	4.519775
H	-3.511113	-0.220735	4.367240

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	1.339788
O1	C12	1.428577
O2	C10	1.204040
O3	C18	1.204318
C4	C6	1.521389
C4	C5	1.490141
C4	C7	1.508948
C4	C8	1.510268
C5	C6	1.515064
C5	H23	1.087790
C5	C9	1.485888
C6	H24	1.083990
C6	C10	1.476726
C7	H27	1.091592
C7	H26	1.086963
C7	H25	1.091696
C8	H29	1.089926
C8	H30	1.091143
C8	H28	1.091999
C9	C11	1.333755
C9	H31	1.086504
C11	C13	1.498946
C11	C14	1.498482
C12	C16	1.509889
C12	H32	1.093020
C12	C15	1.523369
C13	H35	1.092672
C13	H34	1.089191
C13	H33	1.092890
C14	H36	1.092540
C14	H37	1.087780
C14	H38	1.093279
C15	H40	1.090219
C15	H39	1.091743
C15	C18	1.518222
C16	C19	1.484486
C16	C17	1.339725
C17	C20	1.496222
C17	C18	1.474309
C19	H43	1.090705
C19	H41	1.092653
C19	H42	1.087709
C20	C21	1.499971
C20	H45	1.093515
C20	H44	1.092428
C21	H46	1.085526
C21	C22	1.325735
C22	H48	1.083627
C22	H47	1.081305

Total SCF energy

	Value	Units
Total Energy	-965.40584535	Eh
Nuclear Repulsion	1813.30547934	Eh
Electronic Energy	-2778.71132469	Eh
One Electron Energy	-4912.53791224	Eh
Two Electron Energy	2133.82658754	Eh
Potential Energy	-1926.44886271	Eh
Kinetic Energy	961.04301736	Eh
Virial Ratio	2.00453968
Dispersion correction	-0.023507793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.84642	-19.52205	1.32437
y	-0.29206	0.43023	0.13818
z	9.44358	-8.91968	0.52390
μ [Debye]			3.63711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40584535	Eh
Final Single Point Energy	-965.42935314
Nuclear Repulsion	1813.30547934	Eh
Dispersion correction	-0.023507793	Eh

Report data

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