Prallethrin_RS_CONF6_octanol

Title:	Prallethrin_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405583
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_CONF6_octanol
O	-0.153983	-0.726064	0.947828
O	-1.399802	1.135441	0.892847
O	3.992601	-1.432080	2.834002
C	-3.724566	-0.746651	0.073888
C	-3.075801	-0.327199	-1.198556
C	-2.219930	-0.901694	-0.062552
C	-4.326145	0.266242	1.016962
C	-4.488433	-2.050388	0.061248
C	-2.972129	1.089595	-1.624063
C	-1.259084	-0.035546	0.634226
C	-2.127610	1.543372	-2.554116
C	0.916610	-0.068003	1.627308
C	-2.124896	2.982709	-2.968723
C	-1.127563	0.677324	-3.256838
C	1.611004	-1.034983	2.576597
C	1.987405	0.359332	0.653970
C	3.195761	-0.087073	1.026897
C	3.076414	-0.918728	2.228829
C	1.664027	1.180093	-0.536370
C	4.510752	0.174247	0.354943
C	4.622667	-0.517446	-0.923412
C	4.687403	-1.079774	-1.983889
H	-3.171730	-1.035735	-2.016728
H	-1.870470	-1.916110	-0.214640
H	-3.852288	1.242962	0.989494
H	-5.380942	0.407209	0.771991
H	-4.277424	-0.095153	2.046046
H	-4.528267	-2.490315	1.059843
H	-5.516090	-1.888563	-0.270871
H	-4.037172	-2.784469	-0.607644
H	-3.658987	1.795751	-1.167870
H	0.537701	0.807202	2.160259
H	1.284544	-2.063810	2.406349
H	1.438031	-0.807125	3.628757
H	-1.158647	3.448629	-2.756300
H	-2.285237	3.084302	-4.045571
H	-2.895510	3.560576	-2.458394
H	-1.027109	-0.313402	-2.815563
H	-1.400078	0.546640	-4.308491
H	-0.140570	1.146898	-3.254083
H	1.143347	0.571783	-1.281132
H	2.555369	1.586667	-1.011683
H	1.000161	2.007065	-0.280807
H	4.647526	1.247500	0.196363
H	5.326610	-0.143473	1.008713
H	4.746259	-1.576664	-2.926008

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	1.428603
O1	C10	1.340302
O2	C10	1.207434
O3	C18	1.212090
C4	C7	1.509052
C4	C6	1.518744
C4	C8	1.511087
C4	C5	1.488607
C5	C6	1.533970
C5	H23	1.086568
C5	C9	1.482939
C6	C10	1.469332
C6	H24	1.083648
C7	H25	1.085945
C7	H26	1.092007
C7	H27	1.091785
C8	H28	1.091932
C8	H29	1.092048
C8	H30	1.090838
C9	H31	1.085607
C9	C11	1.335711
C11	C14	1.497982
C11	C13	1.497864
C12	C16	1.508842
C12	H32	1.092517
C12	C15	1.522624
C13	H37	1.090051
C13	H35	1.093546
C13	H36	1.093450
C14	H40	1.093006
C14	H38	1.089198
C14	H39	1.094220
C15	C18	1.510591
C15	H34	1.090358
C15	H33	1.092724
C16	C17	1.341073
C16	C19	1.481598
C17	C20	1.499671
C17	C18	1.466470
C19	H41	1.093535
C19	H42	1.088906
C19	H43	1.090831
C20	H44	1.093493
C20	H45	1.092696
C20	C21	1.457791
C21	C22	1.202088
C22	H46	1.066748

Solvation input


CPCM Dielectric	-0.03170596Eh
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	-964.16994676	Eh
Nuclear Repulsion	1803.03163894	Eh
Electronic Energy	-2767.20158570	Eh
One Electron Energy	-4890.94800075	Eh
Two Electron Energy	2123.74641505	Eh
Potential Energy	-1923.93600618	Eh
Kinetic Energy	959.76605943	Eh
Virial Ratio	2.00458850
Dispersion correction	-0.023289104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.25894	19.77203	-1.48692
y	6.22446	-5.89544	0.32903
z	-14.23424	12.91994	-1.31430
μ [Debye]			5.11309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16994676	Eh
Final Single Point Energy	-964.19323586
CPCM Dielectric	-0.03170596	Eh
Nuclear Repulsion	1803.03163894	Eh
Dispersion correction	-0.023289104	Eh

Report data

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