Allethrin_CONF321_gas

Title:	Allethrin_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453281
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_CONF321_gas
O	0.044774	0.935219	0.024077
O	-0.573876	2.933920	-0.756809
O	4.482757	0.618148	-1.208913
C	-2.317130	-0.053941	-1.727996
C	-2.592828	-0.165043	-0.256126
C	-2.137822	1.158564	-0.834559
C	-1.121723	-0.786629	-2.289445
C	-3.469241	0.009165	-2.702531
C	-3.952660	-0.279910	0.303434
C	-0.830550	1.782148	-0.531531
C	-4.360983	-1.130259	1.248391
C	1.349848	1.433108	0.311694
C	-5.779006	-1.112951	1.736460
C	-3.493166	-2.158805	1.908722
C	2.252911	1.543490	-0.911908
C	2.018157	0.421070	1.206033
C	3.208464	0.037902	0.728431
C	3.472743	0.709974	-0.561033
C	1.353479	-0.009619	2.463227
C	4.185624	-0.939592	1.293338
C	3.950242	-2.305019	0.711984
C	4.722691	-2.873018	-0.202601
H	-1.823925	-0.699407	0.288780
H	-2.905363	1.915323	-0.955880
H	-0.317853	-0.914289	-1.568643
H	-1.424355	-1.781708	-2.620021
H	-0.716357	-0.263828	-3.158424
H	-3.149271	0.465334	-3.640748
H	-3.835746	-0.994208	-2.926327
H	-4.311276	0.589675	-2.328868
H	-4.689103	0.413473	-0.092258
H	1.259112	2.394203	0.828293
H	-6.379790	-0.359472	1.228836
H	-6.260055	-2.082839	1.586825
H	-5.821962	-0.907652	2.809167
H	-3.891071	-3.162201	1.736251
H	-2.462538	-2.154403	1.560245
H	-3.478920	-2.013986	2.992110
H	2.530150	2.569037	-1.153034
H	1.777084	1.124903	-1.801699
H	1.995815	-0.640773	3.074377
H	0.440824	-0.568291	2.247769
H	1.055073	0.854109	3.061083
H	5.198605	-0.607945	1.057780
H	4.103477	-0.976484	2.382447
H	3.060393	-2.821772	1.059051
H	4.495293	-3.849820	-0.607295
H	5.602483	-2.375082	-0.589788

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	1.426126
O1	C10	1.338724
O2	C10	1.201337
O3	C18	1.203457
C4	C8	1.510318
C4	C5	1.501584
C4	C6	1.516756
C4	C7	1.510316
C5	C6	1.514447
C5	C9	1.474939
C5	H23	1.083365
C6	H24	1.084676
C6	C10	1.479744
C7	H26	1.091352
C7	H27	1.092139
C7	H25	1.087226
C8	H28	1.091202
C8	H30	1.088870
C8	H29	1.091406
C9	H31	1.086140
C9	C11	1.335202
C11	C13	1.499767
C11	C14	1.499016
C12	C16	1.506884
C12	H32	1.094902
C12	C15	1.524765
C13	H33	1.089199
C13	H34	1.092923
C13	H35	1.093020
C14	H36	1.093105
C14	H38	1.093117
C14	H37	1.087957
C15	H39	1.089380
C15	H40	1.092408
C15	C18	1.518503
C16	C19	1.485876
C16	C17	1.338563
C17	C18	1.477918
C17	C20	1.493136
C19	H43	1.092018
C19	H42	1.091547
C19	H41	1.088327
C20	H44	1.091608
C20	H45	1.092825
C20	C21	1.502587
C21	C22	1.325053
C21	H46	1.085965
C22	H47	1.081494
C22	H48	1.082538

Total SCF energy

	Value	Units
Total Energy	-965.40345771	Eh
Nuclear Repulsion	1818.88142463	Eh
Electronic Energy	-2784.28488234	Eh
One Electron Energy	-4923.54310035	Eh
Two Electron Energy	2139.25821801	Eh
Potential Energy	-1926.45482599	Eh
Kinetic Energy	961.05136828	Eh
Virial Ratio	2.00452847
Dispersion correction	-0.023222347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.70719	17.44080	-1.26639
y	-15.58861	14.60689	-0.98172
z	4.47283	-3.43448	1.03835
μ [Debye]			4.85324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40345771	Eh
Final Single Point Energy	-965.42668006
Nuclear Repulsion	1818.88142463	Eh
Dispersion correction	-0.023222347	Eh

Report data

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