Allethrin_RS_CONF63_octanol

Title:	Allethrin_RS_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453763
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF63_octanol
O	-0.415840	0.424631	0.422012
O	0.613654	-1.548048	0.200959
O	-4.767912	1.435760	1.461323
C	2.880920	0.184119	-1.085007
C	3.262238	0.086264	0.359577
C	1.843168	0.507110	-0.024579
C	2.772652	-1.059347	-1.931698
C	3.394796	1.377602	-1.854546
C	3.572286	-1.189875	1.033913
C	0.659340	-0.340569	0.204877
C	4.658113	-1.403755	1.784253
C	-1.678130	-0.190866	0.698763
C	5.714024	-0.364526	2.047048
C	4.878427	-2.727941	2.450086
C	-2.473430	0.678912	1.661459
C	-2.524039	-0.264734	-0.549839
C	-3.727168	0.302629	-0.369342
C	-3.803247	0.884032	0.976180
C	-2.022135	-0.927724	-1.777668
C	-4.846796	0.409436	-1.346518
C	-4.749415	1.585446	-2.275055
C	-3.755283	2.461993	-2.342741
H	3.836137	0.931483	0.725329
H	1.641038	1.564104	0.103454
H	3.735789	-1.253674	-2.407743
H	2.501072	-1.953510	-1.378500
H	2.037501	-0.923358	-2.727679
H	2.740979	1.613761	-2.696805
H	3.465563	2.268337	-1.228854
H	4.390293	1.174776	-2.255276
H	2.875912	-2.009545	0.912260
H	-1.521259	-1.193633	1.102235
H	5.409061	0.325474	2.838770
H	5.947606	0.235766	1.167357
H	6.643891	-0.828547	2.378307
H	5.808090	-3.191331	2.108594
H	4.063797	-3.426667	2.259302
H	4.974383	-2.611326	3.533443
H	-1.994036	1.648539	1.815284
H	-2.606237	0.222549	2.642959
H	-1.148541	-0.404460	-2.174398
H	-1.707309	-1.951377	-1.566019
H	-2.773328	-0.954207	-2.564879
H	-5.797724	0.470421	-0.808664
H	-4.917950	-0.502236	-1.947427
H	-5.593268	1.697570	-2.949354
H	-3.783848	3.275625	-3.056405
H	-2.883283	2.412222	-1.701465

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	1.337419
O1	C12	1.431364
O2	C10	1.208349
O3	C18	1.212578
C4	C6	1.518473
C4	C8	1.510186
C4	C5	1.497265
C4	C7	1.508249
C5	C6	1.529198
C5	H23	1.085140
C5	C9	1.476276
C6	H24	1.083737
C6	C10	1.473994
C7	H25	1.091794
C7	H27	1.092028
C7	H26	1.085961
C8	H29	1.090829
C8	H30	1.092125
C8	H28	1.092084
C9	C11	1.337077
C9	H31	1.082402
C11	C14	1.498446
C11	C13	1.504661
C12	H32	1.092218
C12	C16	1.509975
C12	C15	1.521775
C13	H35	1.090734
C13	H33	1.093584
C13	H34	1.090306
C14	H38	1.093832
C14	H36	1.093444
C14	H37	1.090064
C15	H39	1.092546
C15	C18	1.509998
C15	H40	1.090526
C16	C17	1.342386
C16	C19	1.482912
C17	C20	1.489915
C17	C18	1.467735
C19	H41	1.092871
C19	H42	1.091685
C19	H43	1.088436
C20	H44	1.094198
C20	C21	1.501554
C20	H45	1.094212
C21	H46	1.085974
C21	C22	1.327108
C22	H47	1.082649
C22	H48	1.083557

Solvation input


CPCM Dielectric	-0.02838912Eh
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	-965.42572041	Eh
Nuclear Repulsion	1800.34888726	Eh
Electronic Energy	-2765.77460767	Eh
One Electron Energy	-4887.03832220	Eh
Two Electron Energy	2121.26371453	Eh
Potential Energy	-1926.40987090	Eh
Kinetic Energy	960.98415049	Eh
Virial Ratio	2.00462190
Dispersion correction	-0.022935647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.61689	-21.86333	1.75356
y	-3.28852	3.10265	-0.18588
z	-7.13957	6.12320	-1.01637
μ [Debye]			5.17337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42572041	Eh
Final Single Point Energy	-965.44865606
CPCM Dielectric	-0.02838912	Eh
Nuclear Repulsion	1800.34888726	Eh
Dispersion correction	-0.022935647	Eh

Report data

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