Prallethrin_RS_CONF1_gas

Title:	Prallethrin_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416612
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_RS_CONF1_gas
O	-0.608544	0.065817	1.178149
O	-1.770506	-1.500470	2.259997
O	3.103376	-1.949016	-0.190211
C	-3.155921	0.993769	-0.152420
C	-2.603968	-0.105799	-0.996927
C	-2.832848	-0.331211	0.504606
C	-2.365311	2.250246	0.122041
C	-4.636649	1.273463	-0.286636
C	-1.253671	-0.053884	-1.609671
C	-1.714171	-0.646255	1.415067
C	-0.630543	-1.083548	-2.186031
C	0.595763	-0.356574	1.814547
C	0.699631	-0.911515	-2.855354
C	-1.183284	-2.476138	-2.215640
C	1.149580	-1.652029	1.227170
C	1.618027	0.697903	1.466350
C	2.593816	0.209225	0.694262
C	2.391120	-1.233063	0.466583
C	1.453355	2.092816	1.946361
C	3.739499	0.949306	0.071665
C	3.285108	1.925045	-0.910866
C	2.887478	2.726365	-1.710966
H	-3.341465	-0.626476	-1.601328
H	-3.695040	-0.940211	0.749949
H	-2.643174	2.670343	1.090199
H	-1.289884	2.106605	0.118522
H	-2.600065	2.997758	-0.638039
H	-5.033783	1.727627	0.622824
H	-4.822516	1.961985	-1.112855
H	-5.209454	0.365686	-0.479916
H	-0.754853	0.909022	-1.624542
H	0.437784	-0.424803	2.894945
H	0.448410	-2.156388	0.561899
H	1.416734	-2.370122	2.004063
H	1.086131	0.101806	-2.749570
H	1.443473	-1.596633	-2.443333
H	0.629541	-1.136577	-3.922929
H	-2.113807	-2.581608	-1.661123
H	-1.360796	-2.805543	-3.242591
H	-0.464085	-3.180696	-1.789801
H	0.515171	2.519113	1.587333
H	2.261141	2.743513	1.618754
H	1.410724	2.116362	3.037884
H	4.334010	1.455343	0.837662
H	4.404964	0.229212	-0.410810
H	2.546068	3.434188	-2.426949

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	1.336259
O1	C12	1.426104
O2	C10	1.202815
O3	C18	1.204689
C4	C7	1.509678
C4	C8	1.512877
C4	C5	1.492278
C4	C6	1.513814
C5	C9	1.483729
C5	H23	1.086419
C5	C6	1.535512
C6	H24	1.083720
C6	C10	1.476357
C7	H26	1.084983
C7	H25	1.091338
C7	H27	1.091607
C8	H29	1.091443
C8	H30	1.090652
C8	H28	1.091374
C9	H31	1.084541
C9	C11	1.334424
C11	C14	1.498568
C11	C13	1.498983
C12	H32	1.094017
C12	C15	1.526410
C12	C16	1.509366
C13	H35	1.089675
C13	H37	1.093289
C13	H36	1.091993
C14	H40	1.093155
C14	H38	1.088341
C14	H39	1.092999
C15	C18	1.515073
C15	H34	1.091142
C15	H33	1.090231
C16	C19	1.484355
C16	C17	1.336821
C17	C18	1.474150
C17	C20	1.499312
C19	H42	1.087773
C19	H41	1.091247
C19	H43	1.092609
C20	H45	1.092777
C20	C21	1.457362
C20	H44	1.093740
C21	C22	1.200160
C22	H46	1.063111

Total SCF energy

	Value	Units
Total Energy	-964.14254977	Eh
Nuclear Repulsion	1898.34455974	Eh
Electronic Energy	-2862.48710951	Eh
One Electron Energy	-5081.37784524	Eh
Two Electron Energy	2218.89073572	Eh
Potential Energy	-1923.97642187	Eh
Kinetic Energy	959.83387210	Eh
Virial Ratio	2.00448898
Dispersion correction	-0.027318118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.58315	11.09996	-0.48320
y	6.65094	-5.32730	1.32364
z	-8.71652	8.80876	0.09223
μ [Debye]			3.58925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14254977	Eh
Final Single Point Energy	-964.16986789
Nuclear Repulsion	1898.34455974	Eh
Dispersion correction	-0.027318118	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License