Prallethrin_RR_CONF63_gas

Title:	Prallethrin_RR_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445836
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_CONF63_gas
O	0.579356	-0.543017	-0.001527
O	-0.702017	-0.867518	1.812481
O	4.960740	-2.027528	-0.355328
C	-2.933840	-1.214342	-0.368178
C	-3.036780	0.130501	0.282288
C	-1.710575	-0.313200	-0.282287
C	-3.041932	-2.453414	0.485549
C	-3.520474	-1.388766	-1.747836
C	-3.763871	1.262658	-0.346408
C	-0.596409	-0.607428	0.643496
C	-5.060873	1.518424	-0.171524
C	1.780798	-0.806253	0.720018
C	-5.722065	2.696949	-0.818282
C	-5.954976	0.669734	0.679452
C	2.571786	-1.952779	0.101137
C	2.693079	0.390042	0.627903
C	3.920041	0.046579	0.219635
C	3.976746	-1.400403	-0.058975
C	2.198179	1.736490	1.007259
C	5.124274	0.925072	0.054823
C	4.927949	1.974659	-0.936720
C	4.754903	2.842818	-1.746683
H	-3.075242	0.097848	1.367849
H	-1.406448	0.130413	-1.224498
H	-2.476202	-3.279600	0.050189
H	-4.086256	-2.767693	0.539795
H	-2.687744	-2.302471	1.502118
H	-3.396163	-0.504321	-2.371042
H	-4.591552	-1.589433	-1.681018
H	-3.054309	-2.231356	-2.261317
H	-3.186895	1.929987	-0.980043
H	1.538891	-1.004481	1.767391
H	2.177752	-2.207198	-0.885298
H	2.569556	-2.864212	0.698752
H	-5.027231	3.275627	-1.425586
H	-6.547556	2.380089	-1.460504
H	-6.150900	3.367123	-0.069053
H	-5.455383	-0.214466	1.070724
H	-6.340665	1.240886	1.527757
H	-6.826198	0.336066	0.110587
H	2.998325	2.470542	1.069010
H	1.677546	1.701237	1.966280
H	1.478781	2.096818	0.269309
H	5.394154	1.380264	1.012498
H	5.974189	0.302987	-0.236641
H	4.606949	3.604955	-2.472863

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	1.342619
O1	C12	1.425967
O2	C10	1.202217
O3	C18	1.203892
C4	C6	1.521779
C4	C8	1.509311
C4	C7	1.508586
C4	C5	1.497433
C5	H23	1.086733
C5	C9	1.485160
C5	C6	1.508123
C6	H24	1.084918
C6	C10	1.478178
C7	H27	1.087035
C7	H25	1.091866
C7	H26	1.091937
C8	H28	1.089074
C8	H29	1.091760
C8	H30	1.091298
C9	C11	1.333497
C9	H31	1.086150
C11	C14	1.497950
C11	C13	1.498129
C12	H32	1.093071
C12	C15	1.524204
C12	C16	1.507270
C13	H35	1.089257
C13	H36	1.092833
C13	H37	1.092875
C14	H39	1.092974
C14	H40	1.092689
C14	H38	1.088346
C15	C18	1.518113
C15	H33	1.092266
C15	H34	1.089889
C16	C19	1.483833
C16	C17	1.337941
C17	C18	1.474651
C17	C20	1.499697
C19	H41	1.087602
C19	H42	1.091798
C19	H43	1.091760
C20	H45	1.092839
C20	C21	1.457166
C20	H44	1.094156
C21	C22	1.199869
C22	H46	1.063052

Total SCF energy

	Value	Units
Total Energy	-964.14952150	Eh
Nuclear Repulsion	1736.24161397	Eh
Electronic Energy	-2700.39113546	Eh
One Electron Energy	-4757.03117436	Eh
Two Electron Energy	2056.64003890	Eh
Potential Energy	-1923.97324372	Eh
Kinetic Energy	959.82372222	Eh
Virial Ratio	2.00450687
Dispersion correction	-0.021427985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.63650	32.15953	-1.47697
y	5.03416	-4.20719	0.82697
z	-2.05895	1.99848	-0.06047
μ [Debye]			4.30532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1495215	Eh
Final Single Point Energy	-964.17094948
Nuclear Repulsion	1736.24161397	Eh
Dispersion correction	-0.021427985	Eh

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