Allethrin_RS_CONF254_octanol

Title:	Allethrin_RS_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453751
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_CONF254_octanol
O	0.296409	0.703374	0.528486
O	0.517299	2.541918	1.764366
O	-3.951172	1.629329	-1.194008
C	3.112328	1.144749	-0.464422
C	3.276664	0.312678	0.766238
C	2.466715	1.598790	0.836465
C	2.291321	0.661180	-1.635311
C	4.297686	1.979368	-0.892622
C	2.664549	-1.025911	0.975987
C	1.016365	1.667776	1.091754
C	3.026415	-2.140678	0.335844
C	-1.113883	0.703862	0.758205
C	4.071193	-2.181720	-0.735464
C	2.396568	-3.462096	0.656591
C	-1.873680	1.818206	0.047805
C	-1.675558	-0.574320	0.190401
C	-2.761481	-0.344564	-0.564205
C	-3.006521	1.100591	-0.647905
C	-1.070913	-1.882765	0.538372
C	-3.692574	-1.333027	-1.189967
C	-4.826183	-1.644155	-0.256142
C	-6.094547	-1.317792	-0.468095
H	4.241729	0.427311	1.255910
H	2.969306	2.424487	1.326634
H	2.960833	0.270472	-2.404022
H	1.590857	-0.130485	-1.387091
H	1.730192	1.482009	-2.086798
H	3.977448	2.847739	-1.472283
H	4.873119	2.343801	-0.040417
H	4.971860	1.393170	-1.521142
H	1.918088	-1.106804	1.760510
H	-1.299316	0.724615	1.837231
H	4.859911	-2.891486	-0.471364
H	4.541523	-1.216593	-0.915543
H	3.647501	-2.532400	-1.680281
H	1.909032	-3.887905	-0.224700
H	1.652228	-3.386163	1.449292
H	3.149201	-4.189731	0.972048
H	-1.250822	2.304388	-0.708325
H	-2.245297	2.593999	0.716307
H	-1.683042	-2.721026	0.211174
H	-0.086364	-1.988456	0.077931
H	-0.925485	-1.966583	1.617533
H	-3.153957	-2.251300	-1.435243
H	-4.080920	-0.932061	-2.128542
H	-4.552685	-2.158015	0.661354
H	-6.865870	-1.561414	0.251756
H	-6.410806	-0.795810	-1.363892

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	1.428879
O1	C10	1.328788
O2	C10	1.210619
O3	C18	1.212501
C4	C5	1.494615
C4	C6	1.521603
C4	C7	1.509593
C4	C8	1.511628
C5	H23	1.088242
C5	C6	1.521523
C5	C9	1.486775
C6	H24	1.083808
C6	C10	1.474261
C7	H26	1.085816
C7	H25	1.091703
C7	H27	1.092001
C8	H28	1.092075
C8	H30	1.092326
C8	H29	1.090957
C9	C11	1.335453
C9	H31	1.085921
C11	C14	1.498576
C11	C13	1.496979
C12	C16	1.507193
C12	H32	1.095040
C12	C15	1.524376
C13	H34	1.088627
C13	H33	1.093432
C13	H35	1.093239
C14	H38	1.093354
C14	H37	1.090038
C14	H36	1.093471
C15	H39	1.093644
C15	C18	1.510732
C15	H40	1.089426
C16	C17	1.342180
C16	C19	1.482804
C17	C18	1.468170
C17	C20	1.495183
C19	H42	1.092023
C19	H41	1.088321
C19	H43	1.092137
C20	H45	1.092021
C20	H44	1.092471
C20	C21	1.501299
C21	C22	1.326719
C21	H46	1.086578
C22	H48	1.083945
C22	H47	1.082809

Solvation input


CPCM Dielectric	-0.03161393Eh
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	-965.42290391	Eh
Nuclear Repulsion	1860.75199416	Eh
Electronic Energy	-2826.17489807	Eh
One Electron Energy	-5007.27296594	Eh
Two Electron Energy	2181.09806787	Eh
Potential Energy	-1926.41862170	Eh
Kinetic Energy	960.99571779	Eh
Virial Ratio	2.00460687
Dispersion correction	-0.026307531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.66208	-13.44737	2.21471
y	-15.93717	13.59013	-2.34703
z	-5.65222	5.61726	-0.03496
μ [Debye]			8.20285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42290391	Eh
Final Single Point Energy	-965.44921144
CPCM Dielectric	-0.03161393	Eh
Nuclear Repulsion	1860.75199416	Eh
Dispersion correction	-0.026307531	Eh

Report data

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