Allethrin_RS_CONF194_octanol

Title:	Allethrin_RS_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453724
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_CONF194_octanol
O	0.203327	0.631075	0.562944
O	0.822835	2.390769	1.777959
O	-4.031997	1.881841	-0.750668
C	2.782717	1.098143	-1.025872
C	3.066701	0.025958	-0.028815
C	2.454418	1.350443	0.436834
C	1.695694	0.938221	-2.060879
C	3.963082	1.885292	-1.546294
C	2.359897	-1.276124	-0.010758
C	1.099857	1.515133	0.988781
C	2.526690	-2.217405	0.923000
C	-1.138946	0.773562	1.038641
C	3.386161	-2.038664	2.137365
C	1.859667	-3.554233	0.809739
C	-1.899207	1.935226	0.407570
C	-1.890157	-0.461169	0.619172
C	-3.018766	-0.161525	-0.041292
C	-3.120642	1.292462	-0.209736
C	-1.369902	-1.809157	0.949006
C	-4.032669	-1.099190	-0.596936
C	-3.715466	-1.603883	-1.975292
C	-2.615846	-1.355550	-2.675621
H	4.108621	-0.040888	0.270320
H	3.148296	2.013009	0.941366
H	1.291876	1.912965	-2.342277
H	2.115751	0.487422	-2.962277
H	0.860994	0.317375	-1.748077
H	3.660240	2.887275	-1.857303
H	4.746270	1.993314	-0.794740
H	4.403380	1.387990	-2.413213
H	1.708575	-1.500744	-0.849586
H	-1.128368	0.842215	2.130514
H	2.860011	-2.377822	3.033151
H	3.688221	-1.005921	2.305382
H	4.294480	-2.644541	2.067355
H	1.287652	-3.655480	-0.112658
H	1.183512	-3.733277	1.650170
H	2.597797	-4.360943	0.834326
H	-1.318243	2.429083	-0.375335
H	-2.188239	2.700869	1.128075
H	-0.576763	-2.089608	0.252505
H	-0.937996	-1.832884	1.950943
H	-2.143979	-2.572934	0.886213
H	-5.011125	-0.609886	-0.623158
H	-4.159626	-1.959808	0.067033
H	-4.482722	-2.236502	-2.411607
H	-2.484343	-1.775219	-3.664946
H	-1.810636	-0.732031	-2.304808

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	1.329158
O1	C12	1.431184
O2	C10	1.210901
O3	C18	1.212659
C4	C8	1.511193
C4	C5	1.491426
C4	C6	1.520179
C4	C7	1.509448
C5	H23	1.086070
C5	C6	1.531659
C5	C9	1.481660
C6	C10	1.471939
C6	H24	1.083980
C7	H26	1.091873
C7	H25	1.091961
C7	H27	1.086287
C8	H29	1.090819
C8	H28	1.091975
C8	H30	1.092117
C9	C11	1.336314
C9	H31	1.085498
C11	C13	1.498440
C11	C14	1.498285
C12	C16	1.504936
C12	C15	1.525028
C12	H32	1.094080
C13	H34	1.089049
C13	H35	1.094089
C13	H33	1.092838
C14	H38	1.093719
C14	H36	1.090077
C14	H37	1.093420
C15	H40	1.090356
C15	H39	1.092865
C15	C18	1.511991
C16	C17	1.341550
C16	C19	1.482069
C17	C18	1.467253
C17	C20	1.488608
C19	H42	1.091322
C19	H41	1.092170
C19	H43	1.089263
C20	H45	1.094366
C20	C21	1.501732
C20	H44	1.094295
C21	C22	1.327138
C21	H46	1.085937
C22	H48	1.083809
C22	H47	1.082672

Solvation input


CPCM Dielectric	-0.03167855Eh
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	-965.42414267	Eh
Nuclear Repulsion	1891.84501260	Eh
Electronic Energy	-2857.26915527	Eh
One Electron Energy	-5069.56022346	Eh
Two Electron Energy	2212.29106819	Eh
Potential Energy	-1926.42121856	Eh
Kinetic Energy	960.99707589	Eh
Virial Ratio	2.00460674
Dispersion correction	-0.026603497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.98095	-13.37714	1.60382
y	-15.48685	13.15038	-2.33647
z	-4.46024	4.69184	0.23160
μ [Debye]			7.22737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42414267	Eh
Final Single Point Energy	-965.45074617
CPCM Dielectric	-0.03167855	Eh
Nuclear Repulsion	1891.8450126	Eh
Dispersion correction	-0.026603497	Eh

Report data

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