Prallethrin_RR_CONF46_gas

Title:	Prallethrin_RR_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409878
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF46_gas
O	0.310848	-1.050356	-0.182286
O	-0.675594	-0.670721	1.796400
O	4.810024	-1.509587	-1.117930
C	-3.204101	-1.788907	0.299964
C	-3.253272	-0.301698	0.377688
C	-2.004334	-0.981438	-0.166268
C	-3.144502	-2.580241	1.584157
C	-3.964568	-2.500450	-0.794382
C	-4.097723	0.536938	-0.503605
C	-0.755520	-0.886418	0.614706
C	-4.048940	1.868948	-0.570076
C	1.616171	-0.935563	0.381941
C	-4.976396	2.638366	-1.461074
C	-3.087060	2.705215	0.218232
C	2.569390	-1.928514	-0.270688
C	2.206070	0.423328	0.087809
C	3.421783	0.322997	-0.463520
C	3.767763	-1.093419	-0.682187
C	1.465944	1.659435	0.445424
C	4.372363	1.422068	-0.837287
C	4.747133	2.262712	0.292372
C	5.045593	2.958400	1.223377
H	-3.111007	0.085157	1.382242
H	-1.865750	-0.945721	-1.240570
H	-2.635121	-2.050658	2.384976
H	-2.633343	-3.532641	1.431399
H	-4.157920	-2.802437	1.923148
H	-3.543543	-3.492080	-0.966511
H	-3.939562	-1.967831	-1.744678
H	-5.011264	-2.630986	-0.512702
H	-4.824397	0.024123	-1.126055
H	1.560243	-1.080822	1.463862
H	2.121372	-2.376497	-1.160132
H	2.869323	-2.744151	0.387266
H	-5.635819	1.984128	-2.029962
H	-5.601990	3.320986	-0.880253
H	-4.419613	3.255509	-2.170601
H	-3.619879	3.402253	0.870032
H	-2.410517	2.119634	0.837706
H	-2.475867	3.316713	-0.450594
H	0.547577	1.739099	-0.141030
H	2.056034	2.557058	0.277079
H	1.167041	1.637693	1.494770
H	5.271855	0.972907	-1.265654
H	3.938031	2.045753	-1.624219
H	5.322058	3.569635	2.048046

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	1.341347
O1	C12	1.426674
O2	C10	1.203875
O3	C18	1.203900
C4	C7	1.509607
C4	C5	1.490050
C4	C6	1.519480
C4	C8	1.510694
C5	C6	1.522426
C5	C9	1.480907
C5	H23	1.085829
C6	H24	1.083792
C6	C10	1.475969
C7	H25	1.086848
C7	H26	1.091643
C7	H27	1.091468
C8	H29	1.089665
C8	H30	1.091767
C8	H28	1.090972
C9	H31	1.085577
C9	C11	1.334559
C11	C13	1.498685
C11	C14	1.498661
C12	C16	1.510324
C12	H32	1.093060
C12	C15	1.523320
C13	H37	1.092841
C13	H36	1.093019
C13	H35	1.089266
C14	H40	1.093076
C14	H39	1.088285
C14	H38	1.092978
C15	H33	1.092025
C15	C18	1.517502
C15	H34	1.090012
C16	C19	1.484465
C16	C17	1.338652
C17	C18	1.474365
C17	C20	1.500420
C19	H43	1.091303
C19	H42	1.087324
C19	H41	1.092553
C20	C21	1.457143
C20	H45	1.094024
C20	H44	1.092854
C21	C22	1.199929
C22	H46	1.063071

Total SCF energy

	Value	Units
Total Energy	-964.14993493	Eh
Nuclear Repulsion	1759.58747277	Eh
Electronic Energy	-2723.73740770	Eh
One Electron Energy	-4803.65591232	Eh
Two Electron Energy	2079.91850461	Eh
Potential Energy	-1923.96440886	Eh
Kinetic Energy	959.81447392	Eh
Virial Ratio	2.00451698
Dispersion correction	-0.021658884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04124	27.50399	-1.53725
y	5.93039	-5.39247	0.53792
z	-1.08803	0.88367	-0.20436
μ [Debye]			4.17215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14993493	Eh
Final Single Point Energy	-964.17159382
Nuclear Repulsion	1759.58747277	Eh
Dispersion correction	-0.021658884	Eh

Report data

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