Bioallethrin_CONF293_gas

Title:	Bioallethrin_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453894
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_CONF293_gas
O	-0.196729	0.372584	0.846054
O	0.160681	-0.374059	2.928372
O	-3.796040	2.370043	-1.128082
C	2.161055	-1.475535	0.127288
C	2.553084	-0.027253	0.096129
C	1.891912	-0.594627	1.333744
C	3.230139	-2.526828	0.309236
C	1.042678	-1.938325	-0.775390
C	3.958735	0.421612	0.162895
C	0.544270	-0.200821	1.802311
C	4.580400	1.214562	-0.712724
C	-1.530307	0.788309	1.148202
C	3.948751	1.777173	-1.949772
C	6.013064	1.610081	-0.513228
C	-1.877312	2.019668	0.321497
C	-2.522994	-0.264903	0.715622
C	-3.422623	0.219682	-0.150623
C	-3.138648	1.639459	-0.433580
C	-2.448040	-1.649487	1.247560
C	-4.555788	-0.496340	-0.798969
C	-4.169432	-1.331658	-1.986768
C	-2.944246	-1.528779	-2.452698
H	1.900587	0.588453	-0.511719
H	2.546737	-0.787438	2.176673
H	3.706314	-2.755556	-0.645711
H	4.014011	-2.218679	0.999215
H	2.795770	-3.450033	0.696335
H	0.511828	-2.787873	-0.339480
H	0.314373	-1.160902	-0.992868
H	1.458724	-2.271566	-1.727770
H	4.531802	0.072422	1.016959
H	-1.617256	0.972937	2.221824
H	4.506580	1.468207	-2.836923
H	3.972746	2.869501	-1.935426
H	2.915924	1.469757	-2.094247
H	6.435696	1.184840	0.396186
H	6.115068	2.696577	-0.453702
H	6.630911	1.286240	-1.354600
H	-1.083847	2.258965	-0.388944
H	-2.044610	2.911599	0.925856
H	-3.317520	-2.239607	0.964845
H	-1.567175	-2.165697	0.859595
H	-2.356547	-1.648157	2.334191
H	-5.301200	0.237778	-1.118248
H	-5.066872	-1.136666	-0.072356
H	-5.003347	-1.805781	-2.494914
H	-2.773056	-2.148138	-3.322110
H	-2.070410	-1.080421	-1.997351

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	1.429178
O1	C10	1.338768
O2	C10	1.202150
O3	C18	1.203433
C4	C7	1.510385
C4	C5	1.500726
C4	C8	1.509890
C4	C6	1.517884
C5	C6	1.513523
C5	H23	1.083663
C5	C9	1.477089
C6	H24	1.084666
C6	C10	1.480127
C7	H26	1.088798
C7	H27	1.091251
C7	H25	1.091322
C8	H28	1.092498
C8	H30	1.091408
C8	H29	1.087249
C9	H31	1.086170
C9	C11	1.334895
C11	C14	1.499587
C11	C13	1.498599
C12	C15	1.523187
C12	H32	1.092846
C12	C16	1.510566
C13	H34	1.092686
C13	H35	1.087248
C13	H33	1.092552
C14	H37	1.092896
C14	H36	1.089257
C14	H38	1.092939
C15	H40	1.090312
C15	H39	1.091593
C15	C18	1.518443
C16	C17	1.339603
C16	C19	1.485143
C17	C18	1.475287
C17	C20	1.488994
C19	H43	1.090477
C19	H42	1.092205
C19	H41	1.088193
C20	H45	1.095076
C20	C21	1.502629
C20	H44	1.093850
C21	C22	1.325529
C21	H46	1.085550
C22	H47	1.081105
C22	H48	1.082569

Total SCF energy

	Value	Units
Total Energy	-965.40332165	Eh
Nuclear Repulsion	1838.22760449	Eh
Electronic Energy	-2803.63092614	Eh
One Electron Energy	-4962.19364562	Eh
Two Electron Energy	2158.56271948	Eh
Potential Energy	-1926.45220343	Eh
Kinetic Energy	961.04888178	Eh
Virial Ratio	2.00453092
Dispersion correction	-0.024654119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94786	-18.08370	0.86416
y	-9.01025	8.17218	-0.83808
z	-9.25237	9.04940	-0.20297
μ [Debye]			3.10301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40332165	Eh
Final Single Point Energy	-965.42797577
Nuclear Repulsion	1838.22760449	Eh
Dispersion correction	-0.024654119	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License