Prallethrin_RS_CONF52_gas

Title:	Prallethrin_RS_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445733
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_CONF52_gas
O	-0.640099	0.188361	0.932784
O	-1.545646	-1.193156	2.431547
O	3.074859	-1.815285	-0.515605
C	-3.420736	0.810207	-0.096510
C	-2.939556	-0.389147	-0.842164
C	-2.918843	-0.381491	0.691541
C	-2.672575	2.120284	-0.147537
C	-4.918365	1.012863	-0.029607
C	-1.703274	-0.386199	-1.661562
C	-1.659114	-0.501826	1.453859
C	-1.091587	-1.473855	-2.132592
C	0.658871	-0.060968	1.466300
C	0.122140	-1.366028	-3.004440
C	-1.539047	-2.871969	-1.832584
C	1.231079	-1.403231	1.017148
C	1.569211	0.977748	0.858989
C	2.529109	0.422625	0.111272
C	2.386112	-1.044929	0.104113
C	1.356904	2.419871	1.141970
C	3.625907	1.101583	-0.654029
C	4.475662	1.935868	0.184683
C	5.167158	2.624836	0.882468
H	-3.727411	-1.025922	-1.235045
H	-3.694989	-0.973102	1.163058
H	-2.840116	2.688624	0.769014
H	-1.600888	2.013468	-0.279551
H	-3.049756	2.720912	-0.977380
H	-5.198208	1.581086	0.859140
H	-5.269467	1.564557	-0.903551
H	-5.458515	0.065859	-0.000176
H	-1.289929	0.581464	-1.924614
H	0.631878	0.031514	2.556123
H	0.502852	-2.019559	0.488921
H	1.595610	-1.996088	1.857287
H	0.406697	-0.329332	-3.181369
H	0.978049	-1.878644	-2.559027
H	-0.049878	-1.835867	-3.976277
H	-2.371722	-2.915611	-1.133263
H	-1.837238	-3.391353	-2.746933
H	-0.718293	-3.454231	-1.405583
H	1.663786	2.646885	2.166035
H	0.303264	2.687816	1.058628
H	1.934692	3.062273	0.481223
H	4.234848	0.336345	-1.142149
H	3.202882	1.710708	-1.458885
H	5.790974	3.230669	1.493836

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	1.336514
O1	C12	1.426228
O2	C10	1.202783
O3	C18	1.204936
C4	C6	1.514287
C4	C8	1.512758
C4	C7	1.509520
C4	C5	1.491973
C5	C6	1.533864
C5	H23	1.086533
C5	C9	1.483177
C6	H24	1.083852
C6	C10	1.477338
C7	H26	1.085058
C7	H27	1.091631
C7	H25	1.091396
C8	H28	1.091357
C8	H30	1.090617
C8	H29	1.091520
C9	C11	1.333801
C9	H31	1.084630
C11	C14	1.498315
C11	C13	1.498292
C12	C15	1.526705
C12	H32	1.094073
C12	C16	1.508800
C13	H37	1.093072
C13	H36	1.092588
C13	H35	1.089502
C14	H40	1.093159
C14	H39	1.093029
C14	H38	1.088256
C15	C18	1.515294
C15	H34	1.090961
C15	H33	1.090504
C16	C17	1.337403
C16	C19	1.484881
C17	C20	1.499878
C17	C18	1.474522
C19	H41	1.092896
C19	H42	1.090366
C19	H43	1.087707
C20	H45	1.094430
C20	C21	1.456555
C20	H44	1.093005
C21	C22	1.199895
C22	H46	1.062991

Total SCF energy

	Value	Units
Total Energy	-964.14281968	Eh
Nuclear Repulsion	1868.38586918	Eh
Electronic Energy	-2832.52868886	Eh
One Electron Energy	-5021.25924151	Eh
Two Electron Energy	2188.73055266	Eh
Potential Energy	-1923.97455815	Eh
Kinetic Energy	959.83173847	Eh
Virial Ratio	2.00449150
Dispersion correction	-0.026114894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96844	14.11794	-0.85050
y	4.54864	-3.29888	1.24976
z	-9.78694	9.49688	-0.29006
μ [Debye]			3.91254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14281968	Eh
Final Single Point Energy	-964.16893457
Nuclear Repulsion	1868.38586918	Eh
Dispersion correction	-0.026114894	Eh

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