Allethrin_RR_CONF157_gas

Title:	Allethrin_RR_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453477
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF157_gas
O	-0.175531	0.512622	-0.163303
O	1.050403	0.393044	-2.028936
O	-3.344880	-2.742573	-0.700396
C	3.167274	1.854799	-0.193667
C	3.511988	0.416260	-0.372495
C	2.114481	0.791452	0.077153
C	3.673117	2.580657	1.030189
C	3.064409	2.739662	-1.411801
C	4.427998	-0.305370	0.547154
C	0.980957	0.553454	-0.837915
C	4.310682	-1.587882	0.894553
C	-1.353068	0.224120	-0.915988
C	5.302585	-2.241247	1.808159
C	3.203000	-2.474898	0.412637
C	-1.506422	-1.255135	-1.252404
C	-2.541667	0.561191	-0.051643
C	-3.403438	-0.467193	0.040106
C	-2.838151	-1.652603	-0.645074
C	-2.658101	1.912293	0.555190
C	-4.692546	-0.552534	0.710486
C	-5.595647	0.425304	0.786687
C	-6.918432	0.300405	1.462993
H	3.552445	0.094875	-1.410813
H	1.885808	0.631716	1.124723
H	3.026969	3.426941	1.269249
H	3.715429	1.937720	1.909529
H	4.677775	2.972494	0.857138
H	2.736382	2.202627	-2.298604
H	2.367992	3.562946	-1.239160
H	4.040584	3.176491	-1.630732
H	5.272775	0.257225	0.934449
H	-1.360404	0.841793	-1.820172
H	6.071570	-1.546218	2.143081
H	4.810454	-2.651348	2.693571
H	5.799753	-3.079070	1.313050
H	2.587125	-2.816258	1.248982
H	2.550420	-1.989282	-0.309663
H	3.607427	-3.373727	-0.059153
H	-0.708928	-1.856998	-0.811962
H	-1.496362	-1.453713	-2.324019
H	-3.010408	2.640309	-0.180809
H	-1.690537	2.264713	0.911527
H	-3.359223	1.918511	1.388086
H	-4.934600	-1.523617	1.131433
H	-5.391391	1.378021	0.307492
H	-7.735894	0.478498	0.761511
H	-7.057858	-0.687855	1.899200
H	-7.025313	1.039309	2.260110

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	1.339490
O1	C12	1.427011
O2	C10	1.203780
O3	C18	1.203274
C4	C7	1.510156
C4	C6	1.520665
C4	C8	1.509110
C4	C5	1.490034
C5	C6	1.515249
C5	H23	1.087672
C5	C9	1.485119
C6	H24	1.084071
C6	C10	1.476099
C7	H27	1.092163
C7	H26	1.090136
C7	H25	1.091262
C8	H30	1.091635
C8	H29	1.092061
C8	H28	1.087395
C9	H31	1.086351
C9	C11	1.333899
C11	C13	1.498477
C11	C14	1.498666
C12	C15	1.524759
C12	H32	1.095045
C12	C16	1.507805
C13	H33	1.089301
C13	H35	1.092820
C13	H34	1.092854
C14	H37	1.087842
C14	H38	1.092722
C14	H36	1.093299
C15	C18	1.516685
C15	H40	1.089905
C15	H39	1.091891
C16	C19	1.485692
C16	C17	1.344857
C17	C18	1.481289
C17	C20	1.455504
C19	H43	1.088727
C19	H42	1.089659
C19	H41	1.093536
C20	C21	1.333254
C20	H44	1.085720
C21	H45	1.085826
C21	C22	1.490889
C22	H47	1.089208
C22	H48	1.092153
C22	H46	1.091805

Total SCF energy

	Value	Units
Total Energy	-965.41260920	Eh
Nuclear Repulsion	1781.78732607	Eh
Electronic Energy	-2747.19993527	Eh
One Electron Energy	-4849.73598774	Eh
Two Electron Energy	2102.53605247	Eh
Potential Energy	-1926.46002348	Eh
Kinetic Energy	961.04741428	Eh
Virial Ratio	2.00454212
Dispersion correction	-0.021913555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.05307	-11.69898	0.35409
y	7.30048	-5.93318	1.36730
z	9.75593	-8.87790	0.87803
μ [Debye]			4.22721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4126092	Eh
Final Single Point Energy	-965.43452275
Nuclear Repulsion	1781.78732607	Eh
Dispersion correction	-0.021913555	Eh

Report data

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