Prallethrin_RS_CONF65_octanol

Title:	Prallethrin_RS_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409721
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_CONF65_octanol
O	0.344753	-0.390529	0.412072
O	-1.490964	0.580595	1.245732
O	4.012892	-0.982029	3.171585
C	-3.044704	-1.552025	-0.406668
C	-2.815735	-0.472428	-1.417585
C	-1.646818	-0.986164	-0.574678
C	-3.864726	-1.278913	0.829133
C	-3.224537	-2.955640	-0.935168
C	-3.357719	0.895430	-1.293174
C	-0.976077	-0.171995	0.454547
C	-4.077064	1.519402	-2.232853
C	1.200833	0.259366	1.350583
C	-4.555379	2.925434	-2.027433
C	-4.461127	0.919254	-3.553341
C	1.720298	-0.692594	2.421684
C	2.428160	0.734037	0.619651
C	3.552062	0.326822	1.226048
C	3.221030	-0.513953	2.382597
C	2.302188	1.573203	-0.594340
C	4.965557	0.644426	0.839842
C	5.382293	-0.051265	-0.371813
C	5.708253	-0.619561	-1.379543
H	-2.742378	-0.830874	-2.438394
H	-0.960754	-1.623618	-1.119834
H	-4.907014	-1.536546	0.629901
H	-3.530195	-1.899783	1.662483
H	-3.846293	-0.243649	1.156918
H	-2.633291	-3.131200	-1.835032
H	-2.925461	-3.697274	-0.191470
H	-4.271248	-3.140370	-1.185786
H	-3.154449	1.436134	-0.376244
H	0.690096	1.118698	1.791439
H	1.481066	-1.730304	2.176008
H	1.322554	-0.490484	3.416426
H	-4.210484	3.348106	-1.083839
H	-4.209040	3.577637	-2.834279
H	-5.647628	2.975716	-2.041274
H	-5.497529	1.163998	-3.796062
H	-3.850794	1.329500	-4.363239
H	-4.368798	-0.164967	-3.587256
H	3.238423	2.061970	-0.858610
H	1.535499	2.338651	-0.460940
H	1.993907	0.964542	-1.447889
H	5.083969	1.720844	0.689153
H	5.637624	0.374589	1.658091
H	6.013073	-1.126085	-2.267666

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	C12	1.426899
O1	C10	1.339460
O2	C10	1.207259
O3	C18	1.211876
C4	C6	1.517403
C4	C7	1.508055
C4	C5	1.496633
C4	C8	1.510559
C5	C6	1.529962
C5	H23	1.084397
C5	C9	1.476570
C6	C10	1.473794
C6	H24	1.083617
C7	H27	1.086073
C7	H26	1.091725
C7	H25	1.091986
C8	H30	1.092034
C8	H28	1.090939
C8	H29	1.092041
C9	C11	1.337832
C9	H31	1.083716
C11	C13	1.499303
C11	C14	1.500457
C12	H32	1.092546
C12	C16	1.505293
C12	C15	1.524247
C13	H35	1.089942
C13	H37	1.093493
C13	H36	1.093764
C14	H40	1.088674
C14	H38	1.092219
C14	H39	1.093957
C15	C18	1.511832
C15	H34	1.090211
C15	H33	1.092900
C16	C19	1.481163
C16	C17	1.340409
C17	C20	1.499332
C17	C18	1.467682
C19	H41	1.088700
C19	H42	1.091567
C19	H43	1.092727
C20	H44	1.093345
C20	H45	1.092711
C20	C21	1.458000
C21	C22	1.201969
C22	H46	1.066885

Solvation input


CPCM Dielectric	-0.03139643Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.17043625	Eh
Nuclear Repulsion	1743.64465546	Eh
Electronic Energy	-2707.81509171	Eh
One Electron Energy	-4772.09610621	Eh
Two Electron Energy	2064.28101450	Eh
Potential Energy	-1923.92773120	Eh
Kinetic Energy	959.75729496	Eh
Virial Ratio	2.00459818
Dispersion correction	-0.020807440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.67651	26.43320	-1.24331
y	2.89711	-2.39140	0.50571
z	-15.93524	13.90384	-2.03140
μ [Debye]			6.18871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17043625	Eh
Final Single Point Energy	-964.19124369
CPCM Dielectric	-0.03139643	Eh
Nuclear Repulsion	1743.64465546	Eh
Dispersion correction	-0.020807440	Eh

Report data

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