Allethrin_RS_CONF190_gas

Title:	Allethrin_RS_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453643
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_RS_CONF190_gas
O	0.346696	0.615758	0.363079
O	0.839995	1.743988	2.221077
O	-3.991557	2.026847	-0.438035
C	3.014961	1.446441	-0.790006
C	3.341620	0.237005	0.020435
C	2.565954	1.391770	0.656116
C	2.045151	1.369249	-1.944648
C	4.143387	2.418247	-1.056702
C	2.754245	-1.099939	-0.239782
C	1.182565	1.277740	1.166073
C	2.710087	-2.095145	0.647469
C	-1.006396	0.490568	0.796017
C	3.174853	-1.954570	2.064730
C	2.189565	-3.450646	0.277293
C	-1.828860	1.766969	0.646045
C	-1.676165	-0.515320	-0.104729
C	-2.804196	-0.035212	-0.643214
C	-3.024775	1.351828	-0.191395
C	-1.102279	-1.874962	-0.259078
C	-3.788693	-0.745269	-1.518326
C	-4.716376	-1.602478	-0.709635
C	-4.845858	-2.914525	-0.849088
H	4.366687	0.195845	0.380394
H	3.150998	2.001627	1.334824
H	1.277867	0.609934	-1.833718
H	1.540854	2.326550	-2.086332
H	2.596559	1.153690	-2.861945
H	4.846003	2.465882	-0.223907
H	4.704312	2.122935	-1.945189
H	3.759797	3.426104	-1.224315
H	2.392335	-1.290939	-1.245529
H	-1.019519	0.131947	1.830644
H	4.024662	-2.613684	2.262300
H	2.386172	-2.251568	2.760737
H	3.470093	-0.938411	2.318298
H	1.887314	-3.504259	-0.768310
H	1.328700	-3.726174	0.892007
H	2.947921	-4.219779	0.444377
H	-1.273547	2.543568	0.115576
H	-2.139511	2.194362	1.598663
H	-1.051483	-2.375396	0.711311
H	-1.693869	-2.500454	-0.923464
H	-0.079453	-1.826209	-0.634262
H	-3.273501	-1.354141	-2.264602
H	-4.370054	0.003277	-2.063259
H	-5.307666	-1.082851	0.037774
H	-5.530252	-3.485122	-0.236527
H	-4.277584	-3.469731	-1.586132

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	1.426172
O1	C10	1.334802
O2	C10	1.203235
O3	C18	1.204637
C4	C8	1.512904
C4	C6	1.515211
C4	C5	1.492064
C4	C7	1.509864
C5	H23	1.087211
C5	C6	1.529454
C5	C9	1.483287
C6	H24	1.083903
C6	C10	1.478791
C7	H25	1.085168
C7	H27	1.091765
C7	H26	1.091245
C8	H28	1.090636
C8	H30	1.091335
C8	H29	1.091446
C9	C11	1.334016
C9	H31	1.085812
C11	C13	1.498131
C11	C14	1.498451
C12	C15	1.525824
C12	H32	1.095096
C12	C16	1.507231
C13	H35	1.088137
C13	H33	1.093453
C13	H34	1.093001
C14	H36	1.089732
C14	H38	1.092971
C14	H37	1.093105
C15	H40	1.089335
C15	C18	1.517847
C15	H39	1.092189
C16	C17	1.339001
C16	C19	1.483845
C17	C18	1.475356
C17	C20	1.496408
C19	H43	1.090556
C19	H41	1.093009
C19	H42	1.087487
C20	H44	1.092280
C20	C21	1.499795
C20	H45	1.093277
C21	C22	1.325775
C21	H46	1.085475
C22	H48	1.083708
C22	H47	1.081299

Total SCF energy

	Value	Units
Total Energy	-965.39945355	Eh
Nuclear Repulsion	1868.64106529	Eh
Electronic Energy	-2834.04051883	Eh
One Electron Energy	-5023.07610852	Eh
Two Electron Energy	2189.03558968	Eh
Potential Energy	-1926.44798068	Eh
Kinetic Energy	961.04852714	Eh
Virial Ratio	2.00452727
Dispersion correction	-0.025884042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.88732	-12.50027	1.38705
y	-14.44905	13.09031	-1.35874
z	-5.23424	4.78205	-0.45219
μ [Debye]			5.06739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39945355	Eh
Final Single Point Energy	-965.42533759
Nuclear Repulsion	1868.64106529	Eh
Dispersion correction	-0.025884042	Eh

Report data

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