Prallethrin_RR_CONF55_gas

Title:	Prallethrin_RR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462491
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF55_gas
O	0.454769	-1.110696	-0.139347
O	-0.723826	-1.084812	1.768885
O	5.012816	-1.504429	-0.735789
C	-3.140008	-1.692872	-0.130985
C	-3.091618	-0.234051	0.186687
C	-1.843509	-0.932559	-0.338635
C	-3.285609	-2.671223	1.009863
C	-3.824759	-2.165296	-1.392813
C	-3.752233	0.806625	-0.622478
C	-0.683788	-1.056484	0.565912
C	-3.978960	2.069454	-0.251708
C	1.697335	-1.174527	0.559335
C	-4.680978	3.025421	-1.169376
C	-3.574050	2.657050	1.066425
C	2.694486	-2.025079	-0.216387
C	2.331059	0.194441	0.637635
C	3.582498	0.186422	0.163354
C	3.934788	-1.157604	-0.327474
C	1.588255	1.344347	1.211761
C	4.557197	1.324559	0.101326
C	4.093538	2.414240	-0.747687
C	3.697477	3.312855	-1.437028
H	-3.035684	-0.029895	1.250142
H	-1.584309	-0.740075	-1.373377
H	-2.821117	-3.627933	0.762913
H	-4.344712	-2.858570	1.195542
H	-2.842922	-2.313708	1.935651
H	-3.637380	-1.520052	-2.250255
H	-4.905012	-2.218181	-1.246229
H	-3.476888	-3.164317	-1.659729
H	-4.082247	0.513106	-1.613984
H	1.530325	-1.562645	1.567484
H	2.324003	-2.244106	-1.220048
H	2.922441	-2.978106	0.261051
H	-5.587498	3.421836	-0.704879
H	-4.048434	3.886260	-1.400142
H	-4.966177	2.557714	-2.110911
H	-3.010465	1.973706	1.697313
H	-2.954702	3.544029	0.912350
H	-4.450417	2.987282	1.629788
H	1.131684	1.075434	2.165072
H	0.777037	1.645197	0.544822
H	2.225498	2.214123	1.355666
H	4.756631	1.708658	1.106272
H	5.511294	0.949286	-0.277027
H	3.347350	4.100701	-2.058791

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	1.340388
O1	C12	1.426955
O2	C10	1.203972
O3	C18	1.203808
C4	C5	1.493792
C4	C7	1.509935
C4	C6	1.517269
C4	C8	1.511383
C5	H23	1.084318
C5	C6	1.523697
C5	C9	1.474506
C6	H24	1.083940
C6	C10	1.475979
C7	H26	1.091455
C7	H27	1.086679
C7	H25	1.091802
C8	H28	1.089338
C8	H29	1.091435
C8	H30	1.091009
C9	C11	1.335520
C9	H31	1.085425
C11	C14	1.498898
C11	C13	1.499606
C12	C16	1.510566
C12	H32	1.093111
C12	C15	1.522988
C13	H36	1.092890
C13	H35	1.093015
C13	H37	1.089301
C14	H39	1.092732
C14	H38	1.087477
C14	H40	1.092909
C15	C18	1.517630
C15	H33	1.092047
C15	H34	1.090033
C16	C19	1.484474
C16	C17	1.338322
C17	C18	1.473576
C17	C20	1.499747
C19	H42	1.092425
C19	H43	1.087795
C19	H41	1.090676
C20	C21	1.457123
C20	H45	1.092832
C20	H44	1.094177
C21	C22	1.199818
C22	H46	1.062958

Total SCF energy

	Value	Units
Total Energy	-964.15005309	Eh
Nuclear Repulsion	1758.49149710	Eh
Electronic Energy	-2722.64155019	Eh
One Electron Energy	-4801.49880258	Eh
Two Electron Energy	2078.85725239	Eh
Potential Energy	-1923.97096628	Eh
Kinetic Energy	959.82091319	Eh
Virial Ratio	2.00451036
Dispersion correction	-0.021129589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.23910	27.80391	-1.43519
y	6.89224	-6.36988	0.52236
z	0.36493	-0.25684	0.10809
μ [Debye]			3.89179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15005309	Eh
Final Single Point Energy	-964.17118268
Nuclear Repulsion	1758.4914971	Eh
Dispersion correction	-0.021129589	Eh

Report data

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