Prallethrin_RS_CONF42_gas

Title:	Prallethrin_RS_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405634
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_CONF42_gas
O	-0.665241	0.180340	0.915817
O	-1.561580	-1.187130	2.432319
O	3.181095	-1.937115	-0.223959
C	-3.475806	0.794125	-0.066844
C	-2.954846	-0.360930	-0.854935
C	-2.938074	-0.410512	0.677511
C	-2.766472	2.126197	-0.062047
C	-4.978798	0.948423	0.003575
C	-1.715308	-0.285400	-1.666461
C	-1.679834	-0.508849	1.446116
C	-1.042297	-1.332888	-2.143813
C	0.634723	-0.052147	1.450918
C	0.183523	-1.148226	-2.985325
C	-1.425603	-2.756042	-1.874628
C	1.202165	-1.422998	1.091607
C	1.550537	0.941320	0.783243
C	2.555862	0.339361	0.138246
C	2.434009	-1.125262	0.259913
C	1.277843	2.398270	0.882926
C	3.674489	0.966331	-0.640515
C	4.517938	1.842883	0.161233
C	5.208351	2.568146	0.822363
H	-3.720762	-1.006572	-1.275957
H	-3.697201	-1.040180	1.126928
H	-2.971266	2.662530	0.865935
H	-1.689203	2.051896	-0.166658
H	-3.139347	2.740244	-0.884046
H	-5.489510	-0.015152	-0.009473
H	-5.277218	1.468493	0.915441
H	-5.345162	1.526631	-0.846619
H	-1.348077	0.705985	-1.909354
H	0.619427	0.109552	2.533517
H	0.501078	-2.021891	0.507838
H	1.466945	-2.013289	1.968910
H	0.068016	-1.623339	-3.962845
H	0.410199	-0.095483	-3.150527
H	1.056106	-1.611696	-2.517359
H	-0.578551	-3.313438	-1.466285
H	-2.252336	-2.851708	-1.173355
H	-1.707552	-3.266094	-2.799369
H	2.161214	2.995974	0.668349
H	0.917581	2.662990	1.877840
H	0.494462	2.687613	0.179151
H	4.288234	0.169791	-1.068840
H	3.272209	1.530768	-1.487058
H	5.828391	3.200044	1.410792

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	1.336262
O1	C12	1.424882
O2	C10	1.202766
O3	C18	1.204730
C4	C7	1.509170
C4	C8	1.512532
C4	C6	1.514718
C4	C5	1.492193
C5	C9	1.483487
C5	C6	1.533340
C5	H23	1.086619
C6	C10	1.477698
C6	H24	1.083850
C7	H25	1.091212
C7	H27	1.091683
C7	H26	1.084884
C8	H29	1.091342
C8	H28	1.090630
C8	H30	1.091502
C9	H31	1.084758
C9	C11	1.333432
C11	C14	1.498249
C11	C13	1.498291
C12	C15	1.526541
C12	H32	1.094715
C12	C16	1.507144
C13	H35	1.092987
C13	H37	1.093251
C13	H36	1.089468
C14	H39	1.088312
C14	H38	1.093129
C14	H40	1.093066
C15	C18	1.515850
C15	H34	1.090052
C15	H33	1.091321
C16	C17	1.337555
C16	C19	1.485598
C17	C20	1.500295
C17	C18	1.474711
C19	H42	1.090743
C19	H41	1.087951
C19	H43	1.092110
C20	H45	1.094099
C20	C21	1.456897
C20	H44	1.092987
C21	C22	1.199904
C22	H46	1.063011

Total SCF energy

	Value	Units
Total Energy	-964.14210408	Eh
Nuclear Repulsion	1869.86155321	Eh
Electronic Energy	-2834.00365728	Eh
One Electron Energy	-5024.12651771	Eh
Two Electron Energy	2190.12286043	Eh
Potential Energy	-1923.97661595	Eh
Kinetic Energy	959.83451187	Eh
Virial Ratio	2.00448785
Dispersion correction	-0.026341441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28290	14.32976	-0.95315
y	5.19303	-3.89465	1.29838
z	-10.57976	10.10727	-0.47249
μ [Debye]			4.26654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14210408	Eh
Final Single Point Energy	-964.16844552
Nuclear Repulsion	1869.86155321	Eh
Dispersion correction	-0.026341441	Eh

Report data

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