Allethrin_CONF275_octanol

Title:	Allethrin_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453346
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_CONF275_octanol
O	0.080981	0.923381	0.420479
O	-0.605050	3.036647	0.610838
O	4.367164	1.376094	-1.217422
C	-2.469248	0.852544	-1.436598
C	-2.538942	-0.055559	-0.240791
C	-2.178571	1.400377	-0.050178
C	-1.347965	0.640072	-2.424384
C	-3.742732	1.337280	-2.084685
C	-3.809919	-0.565139	0.313647
C	-0.841721	1.878316	0.357765
C	-4.088875	-1.847978	0.566207
C	1.410756	1.297357	0.790571
C	-5.394351	-2.248497	1.184208
C	-3.145923	-2.983495	0.293915
C	2.194239	1.982892	-0.322707
C	2.159344	0.022333	1.073278
C	3.303072	-0.052219	0.375901
C	3.427900	1.125395	-0.492859
C	1.629516	-0.955984	2.053083
C	4.322140	-1.147162	0.406051
C	3.878259	-2.332691	-0.399139
C	3.741407	-3.561188	0.084306
H	-1.701844	-0.740370	-0.168517
H	-2.962703	2.041655	0.339433
H	-1.689287	-0.014156	-3.229480
H	-1.038676	1.582694	-2.881341
H	-0.468940	0.171962	-1.984292
H	-4.128270	0.589093	-2.780601
H	-4.529252	1.553666	-1.362623
H	-3.558672	2.251672	-2.652507
H	-4.567155	0.177169	0.550175
H	1.372599	1.910180	1.696199
H	-5.954554	-2.916852	0.524686
H	-5.232888	-2.800801	2.114379
H	-6.026355	-1.389644	1.410527
H	-2.638743	-3.301158	1.209755
H	-3.690936	-3.855185	-0.074582
H	-2.378876	-2.744996	-0.440992
H	2.467155	3.011449	-0.085467
H	1.637102	2.003962	-1.262709
H	0.732137	-1.445046	1.666013
H	1.337812	-0.455212	2.978989
H	2.351918	-1.733272	2.293735
H	5.263435	-0.763953	0.001395
H	4.522628	-1.452094	1.435472
H	3.656448	-2.142429	-1.445471
H	3.418352	-4.382132	-0.543482
H	3.953433	-3.795771	1.121519

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	1.430080
O1	C10	1.329366
O2	C10	1.209045
O3	C18	1.212460
C4	C6	1.518807
C4	C7	1.509351
C4	C8	1.508889
C4	C5	1.503151
C5	H23	1.083939
C5	C9	1.477314
C5	C6	1.511936
C6	H24	1.085310
C6	C10	1.477163
C7	H25	1.092106
C7	H26	1.092248
C7	H27	1.088803
C8	H30	1.091976
C8	H28	1.092118
C8	H29	1.089408
C9	C11	1.336892
C9	H31	1.086450
C11	C13	1.498869
C11	C14	1.500900
C12	C16	1.505322
C12	H32	1.094153
C12	C15	1.524202
C13	H33	1.093387
C13	H34	1.093768
C13	H35	1.090082
C14	H37	1.092096
C14	H38	1.088729
C14	H36	1.094031
C15	H39	1.090273
C15	C18	1.512009
C15	H40	1.092909
C16	C17	1.341643
C16	C19	1.482511
C17	C18	1.468707
C17	C20	1.496098
C19	H42	1.092321
C19	H43	1.088097
C19	H41	1.092838
C20	H45	1.092193
C20	H44	1.093907
C20	C21	1.500280
C21	C22	1.327273
C21	H46	1.086375
C22	H47	1.082789
C22	H48	1.084341

Solvation input


CPCM Dielectric	-0.03044866Eh
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	-965.42815578	Eh
Nuclear Repulsion	1819.46480749	Eh
Electronic Energy	-2784.89296327	Eh
One Electron Energy	-4924.62132021	Eh
Two Electron Energy	2139.72835694	Eh
Potential Energy	-1926.41825994	Eh
Kinetic Energy	960.99010416	Eh
Virial Ratio	2.00461821
Dispersion correction	-0.023277618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.53226	16.99391	-1.53835
y	-17.72880	15.85244	-1.87636
z	-1.15322	2.11216	0.95894
μ [Debye]			6.63153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42815578	Eh
Final Single Point Energy	-965.4514334
CPCM Dielectric	-0.03044866	Eh
Nuclear Repulsion	1819.46480749	Eh
Dispersion correction	-0.023277618	Eh

Report data

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