Bioresmethrin_CONF402_gas

Title:	Bioresmethrin_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454393
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF402_gas
O	-0.910301	1.341562	1.225966
O	-2.249910	1.695502	-0.530886
O	1.786285	1.610160	-2.249284
C	-4.218138	-0.023342	1.231002
C	-3.674330	-0.835354	0.092872
C	-2.720027	-0.088463	0.993021
C	-4.994261	1.232616	0.920115
C	-4.724262	-0.745898	2.456298
C	-3.690476	-2.316116	0.106975
C	-1.965008	1.066752	0.456092
C	-4.458117	-3.096737	-0.655743
C	-4.380219	-4.590957	-0.559743
C	-5.447003	-2.580104	-1.656070
C	-0.056602	2.412264	0.807423
C	0.892751	1.991156	-0.257252
C	2.164918	1.356857	-0.085598
C	0.723711	2.110493	-1.594775
C	2.661385	1.151322	-1.327706
C	3.921011	0.541064	-1.836497
C	4.843083	0.157977	-0.712024
C	5.730332	1.087563	-0.180295
C	4.807099	-1.119387	-0.165229
C	6.567727	0.747674	0.870768
C	5.643387	-1.464306	0.886803
C	6.526716	-0.530934	1.407314
H	-3.798933	-0.372795	-0.881258
H	-2.169618	-0.680508	1.716575
H	-4.655866	1.725279	0.012245
H	-6.050621	0.987561	0.794265
H	-4.920485	1.949637	1.740350
H	-5.754560	-1.073629	2.306220
H	-4.136500	-1.630356	2.698702
H	-4.705853	-0.086923	3.325996
H	-3.014349	-2.801604	0.805197
H	-3.660125	-4.916596	0.189701
H	-4.089994	-5.032786	-1.516260
H	-5.351382	-5.020030	-0.301121
H	-5.197666	-2.923382	-2.663364
H	-5.511286	-1.494170	-1.677965
H	-6.447022	-2.963836	-1.437970
H	0.484924	2.698714	1.708291
H	-0.651941	3.267365	0.484990
H	2.645205	1.094880	0.843298
H	-0.081115	2.503838	-2.193345
H	4.424620	1.242878	-2.508424
H	3.686670	-0.338932	-2.443765
H	5.764740	2.088214	-0.594399
H	4.118085	-1.852823	-0.566773
H	7.255485	1.481673	1.269627
H	5.606791	-2.464423	1.298552
H	7.182168	-0.799509	2.225195

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	1.334404
O1	C14	1.431916
O2	C10	1.204417
O3	C18	1.351162
O3	C17	1.344537
C4	C6	1.518293
C4	C8	1.509834
C4	C7	1.508790
C4	C5	1.500144
C5	C6	1.509572
C5	H26	1.085549
C5	C9	1.480917
C6	C10	1.480834
C6	H27	1.084895
C7	H28	1.086948
C7	H29	1.091690
C7	H30	1.091947
C8	H31	1.091533
C8	H33	1.091312
C8	H32	1.089261
C9	H34	1.086444
C9	C11	1.334309
C11	C12	1.499326
C11	C13	1.498486
C12	H37	1.092770
C12	H35	1.089148
C12	H36	1.092872
C13	H38	1.093000
C13	H39	1.088055
C13	H40	1.093095
C14	H41	1.089434
C14	H42	1.090683
C14	C15	1.487325
C15	C16	1.431855
C15	C17	1.353434
C16	C18	1.353350
C16	H43	1.078033
C17	H44	1.077382
C18	C19	1.489275
C19	H46	1.094570
C19	C20	1.503799
C19	H45	1.094372
C20	C22	1.389942
C20	C21	1.390711
C21	C23	1.386178
C21	H47	1.083498
C22	H48	1.083470
C22	C24	1.387486
C23	C25	1.387228
C23	H49	1.082060
C24	C25	1.386501
C24	H50	1.082179
C25	H51	1.081979

Total SCF energy

	Value	Units
Total Energy	-1079.73359204	Eh
Nuclear Repulsion	2044.82983267	Eh
Electronic Energy	-3124.56342470	Eh
One Electron Energy	-5528.05275781	Eh
Two Electron Energy	2403.48933311	Eh
Potential Energy	-2154.63911028	Eh
Kinetic Energy	1074.90551824	Eh
Virial Ratio	2.00449163
Dispersion correction	-0.021999017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.15664	27.28849	0.13185
y	-15.57094	15.15000	-0.42094
z	4.74439	-4.24485	0.49954
μ [Debye]			1.69391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73359204	Eh
Final Single Point Energy	-1079.75559105
Nuclear Repulsion	2044.82983267	Eh
Dispersion correction	-0.021999017	Eh

Report data

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