Allethrin_RS_CONF195_gas

Title:	Allethrin_RS_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453645
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_CONF195_gas
O	-0.013773	0.930670	0.784639
O	1.076364	2.471268	-0.408276
O	-2.712188	-0.985240	-2.079325
C	3.692124	1.086461	0.480424
C	2.972896	-0.163196	0.065834
C	2.282244	0.880213	0.946845
C	4.065447	2.143252	-0.531963
C	4.743233	0.920740	1.555268
C	2.494912	-0.394090	-1.320148
C	1.096883	1.549837	0.360095
C	1.580422	-1.305080	-1.663726
C	-1.254682	1.343169	0.208156
C	0.901411	-2.205646	-0.675579
C	1.172829	-1.505443	-3.092092
C	-1.413777	0.891604	-1.239760
C	-2.318915	0.590643	0.968462
C	-2.967328	-0.286012	0.191513
C	-2.413886	-0.243693	-1.176401
C	-2.507451	0.833676	2.420465
C	-4.026024	-1.267323	0.584759
C	-3.429476	-2.460107	1.271998
C	-3.762293	-2.879413	2.484835
H	3.257707	-1.063273	0.602825
H	2.143215	0.588610	1.983213
H	5.038724	1.901355	-0.963184
H	3.353118	2.253860	-1.342960
H	4.151290	3.116778	-0.048037
H	4.469275	0.153247	2.280954
H	5.700732	0.633725	1.117498
H	4.892154	1.854012	2.101285
H	2.935629	0.211375	-2.105201
H	-1.366504	2.425741	0.321905
H	1.035379	-1.888017	0.355975
H	1.276856	-3.228120	-0.768031
H	-0.171408	-2.254394	-0.872512
H	0.096603	-1.360050	-3.217305
H	1.384800	-2.526428	-3.419559
H	1.690567	-0.823621	-3.765687
H	-0.478338	0.578342	-1.703043
H	-1.817672	1.691979	-1.863168
H	-1.604967	0.560407	2.970394
H	-2.687997	1.893099	2.616241
H	-3.334160	0.259748	2.832875
H	-4.549720	-1.593749	-0.317924
H	-4.769756	-0.797130	1.232235
H	-2.669113	-2.995029	0.711477
H	-3.299418	-3.748943	2.930713
H	-4.518290	-2.376493	3.076285

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	1.429106
O1	C10	1.340583
O2	C10	1.199938
O3	C18	1.205881
C4	C8	1.512476
C4	C6	1.499283
C4	C7	1.510333
C4	C5	1.500272
C5	C9	1.484159
C5	H23	1.086101
C5	C6	1.530321
C6	H24	1.085551
C6	C10	1.482482
C7	H27	1.090553
C7	H25	1.091666
C7	H26	1.085064
C8	H30	1.091471
C8	H29	1.091249
C8	H28	1.091201
C9	C11	1.335755
C9	H31	1.084955
C11	C13	1.499503
C11	C14	1.498835
C12	H32	1.094260
C12	C15	1.525019
C12	C16	1.508957
C13	H33	1.087630
C13	H34	1.093142
C13	H35	1.091833
C14	H37	1.092967
C14	H38	1.089341
C14	H36	1.093197
C15	C18	1.514309
C15	H40	1.091956
C15	H39	1.089867
C16	C19	1.484225
C16	C17	1.338885
C17	C18	1.476238
C17	C20	1.496145
C19	H41	1.091593
C19	H42	1.092384
C19	H43	1.087623
C20	H44	1.093457
C20	H45	1.092449
C20	C21	1.500300
C21	H46	1.085577
C21	C22	1.325729
C22	H47	1.081269
C22	H48	1.083639

Total SCF energy

	Value	Units
Total Energy	-965.40041341	Eh
Nuclear Repulsion	1898.36379083	Eh
Electronic Energy	-2863.76420423	Eh
One Electron Energy	-5082.97851295	Eh
Two Electron Energy	2219.21430872	Eh
Potential Energy	-1926.44815158	Eh
Kinetic Energy	961.04773817	Eh
Virial Ratio	2.00452909
Dispersion correction	-0.027016600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92962	-9.73442	0.19520
y	-6.28787	6.35254	0.06466
z	4.45868	-3.11237	1.34631
μ [Debye]			3.46172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40041341	Eh
Final Single Point Energy	-965.42743001
Nuclear Repulsion	1898.36379083	Eh
Dispersion correction	-0.027016600	Eh

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