Allethrin_CONF21_gas

Title:	Allethrin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453260
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_CONF21_gas
O	0.282465	0.544277	-0.314977
O	-0.674729	-0.323332	1.518054
O	4.419984	2.398954	-0.964519
C	-2.664020	-1.508716	-0.600297
C	-3.277503	-0.326616	0.084223
C	-1.896933	-0.200039	-0.533120
C	-2.247206	-2.689382	0.243482
C	-3.149600	-1.917839	-1.970870
C	-4.397344	0.445316	-0.482148
C	-0.730873	-0.018477	0.354981
C	-5.408595	1.001863	0.189042
C	1.498193	0.830898	0.379092
C	-6.470995	1.776810	-0.532328
C	-5.594371	0.933146	1.674496
C	2.136813	2.088338	-0.195948
C	2.513420	-0.263336	0.148585
C	3.653553	0.212531	-0.370150
C	3.545631	1.669229	-0.572556
C	2.208087	-1.669618	0.516367
C	4.909987	-0.538292	-0.683997
C	5.715697	-0.804639	0.552333
C	6.083458	-2.008131	0.970045
H	-3.250718	-0.390356	1.165999
H	-1.832779	0.340737	-1.470810
H	-1.411388	-3.221289	-0.216742
H	-1.952630	-2.410593	1.251866
H	-3.078465	-3.392343	0.320719
H	-3.368799	-1.071018	-2.619400
H	-2.395945	-2.525132	-2.474784
H	-4.059334	-2.515110	-1.890236
H	-4.384145	0.582976	-1.559187
H	1.291859	0.928392	1.448198
H	-7.459422	1.342856	-0.361869
H	-6.517824	2.807342	-0.171034
H	-6.300495	1.807786	-1.607796
H	-6.573425	0.514334	1.919261
H	-4.845083	0.333950	2.186010
H	-5.568865	1.934885	2.110883
H	2.156435	2.922614	0.505810
H	1.608386	2.429813	-1.087989
H	1.822983	-1.727205	1.535042
H	3.084964	-2.308691	0.443546
H	1.431907	-2.081430	-0.133178
H	4.680643	-1.478625	-1.190283
H	5.503877	0.060427	-1.379948
H	6.002503	0.070858	1.126325
H	6.665734	-2.142884	1.871046
H	5.821379	-2.906761	0.423894

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	1.338802
O1	C12	1.428943
O2	C10	1.203673
O3	C18	1.204420
C4	C6	1.518411
C4	C8	1.510510
C4	C7	1.509857
C4	C5	1.497428
C5	H23	1.083983
C5	C6	1.517599
C5	C9	1.473329
C6	C10	1.476951
C6	H24	1.084351
C7	H25	1.092393
C7	H27	1.091380
C7	H26	1.086893
C8	H28	1.088919
C8	H30	1.091261
C8	H29	1.091206
C9	H31	1.085881
C9	C11	1.335241
C11	C14	1.498602
C11	C13	1.499870
C12	C16	1.510353
C12	C15	1.523044
C12	H32	1.093191
C13	H33	1.092868
C13	H35	1.089340
C13	H34	1.093034
C14	H37	1.087251
C14	H38	1.092962
C14	H36	1.092639
C15	H39	1.090351
C15	H40	1.091594
C15	C18	1.517318
C16	C17	1.339940
C16	C19	1.485302
C17	C18	1.474647
C17	C20	1.496951
C19	H41	1.090560
C19	H43	1.092682
C19	H42	1.087488
C20	H44	1.092314
C20	C21	1.499540
C20	H45	1.093397
C21	C22	1.325943
C21	H46	1.085458
C22	H47	1.081206
C22	H48	1.083745

Total SCF energy

	Value	Units
Total Energy	-965.40697817	Eh
Nuclear Repulsion	1772.15840782	Eh
Electronic Energy	-2737.56538599	Eh
One Electron Energy	-4830.26078380	Eh
Two Electron Energy	2092.69539780	Eh
Potential Energy	-1926.45162779	Eh
Kinetic Energy	961.04464962	Eh
Virial Ratio	2.00453915
Dispersion correction	-0.022096943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.32363	20.08989	-1.23373
y	-10.81090	9.98147	-0.82943
z	0.62401	-0.69353	-0.06952
μ [Debye]			3.78282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40697817	Eh
Final Single Point Energy	-965.42907511
Nuclear Repulsion	1772.15840782	Eh
Dispersion correction	-0.022096943	Eh

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