Allethrin_CONF223_octanol

Title:	Allethrin_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453335
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_CONF223_octanol
O	0.268910	1.535233	0.073676
O	-0.068016	-0.597416	-0.510184
O	4.213910	-0.364612	-1.710955
C	-2.804949	0.636478	-1.487435
C	-3.005963	-0.162985	-0.234772
C	-1.925028	0.895242	-0.274908
C	-2.241541	-0.056516	-2.703415
C	-3.784866	1.730164	-1.835818
C	-4.163551	0.039405	0.662521
C	-0.505439	0.499999	-0.259974
C	-5.042364	-0.891594	1.046129
C	1.687064	1.375536	0.110618
C	-6.162292	-0.550165	1.982432
C	-5.017666	-2.320506	0.599337
C	2.362395	1.126977	-1.233773
C	2.177544	0.269532	1.012849
C	3.166849	-0.430318	0.435521
C	3.373067	0.044177	-0.937595
C	1.634748	0.129436	2.385349
C	4.030842	-1.498933	1.024808
C	5.322871	-0.906583	1.508631
C	6.508673	-1.113757	0.950405
H	-2.631280	-1.179474	-0.297289
H	-2.137513	1.821200	0.248995
H	-1.628848	-0.922700	-2.462842
H	-3.059634	-0.405672	-3.336692
H	-1.636461	0.629110	-3.300932
H	-4.655715	1.312764	-2.346009
H	-4.143075	2.275564	-0.963288
H	-3.325539	2.455491	-2.510239
H	-4.298003	1.046292	1.046679
H	2.024317	2.326191	0.530815
H	-6.134635	0.492739	2.297311
H	-7.134532	-0.735890	1.518604
H	-6.126380	-1.172863	2.880275
H	-5.959467	-2.581302	0.109853
H	-4.214046	-2.550865	-0.097652
H	-4.921630	-2.993914	1.454741
H	2.855600	2.016483	-1.627696
H	1.668903	0.780203	-2.002399
H	1.669112	1.086504	2.910065
H	2.183034	-0.601942	2.975100
H	0.587078	-0.179128	2.366461
H	3.513353	-1.987494	1.853484
H	4.228688	-2.268517	0.275459
H	5.243587	-0.238274	2.361770
H	7.402640	-0.639101	1.335497
H	6.633090	-1.763843	0.091985

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	1.335158
O1	C12	1.427595
O2	C10	1.207586
O3	C18	1.213347
C4	C7	1.508733
C4	C8	1.509224
C4	C6	1.520343
C4	C5	1.499571
C5	H23	1.085148
C5	C9	1.478549
C5	C6	1.513234
C6	C10	1.473660
C6	H24	1.084907
C7	H27	1.092351
C7	H25	1.087908
C7	H26	1.091891
C8	H29	1.089534
C8	H30	1.091753
C8	H28	1.092198
C9	H31	1.086037
C9	C11	1.336498
C11	C14	1.497339
C11	C13	1.499158
C12	H32	1.092726
C12	C16	1.509250
C12	C15	1.524874
C13	H35	1.093236
C13	H34	1.093106
C13	H33	1.089753
C14	H38	1.092894
C14	H37	1.088423
C14	H36	1.092977
C15	H39	1.090710
C15	C18	1.510508
C15	H40	1.091773
C16	C19	1.482569
C16	C17	1.342320
C17	C20	1.495219
C17	C18	1.467351
C19	H41	1.092010
C19	H43	1.092328
C19	H42	1.087813
C20	C21	1.501433
C20	H44	1.092333
C20	H45	1.092212
C21	H46	1.086632
C21	C22	1.326900
C22	H47	1.082946
C22	H48	1.083963

Solvation input


CPCM Dielectric	-0.03191026Eh
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	-965.42683420	Eh
Nuclear Repulsion	1799.40302178	Eh
Electronic Energy	-2764.82985598	Eh
One Electron Energy	-4885.53357541	Eh
Two Electron Energy	2120.70371943	Eh
Potential Energy	-1926.43198010	Eh
Kinetic Energy	961.00514590	Eh
Virial Ratio	2.00460111
Dispersion correction	-0.022688554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.94097	19.86983	-2.07114
y	-2.99145	4.29957	1.30812
z	4.62556	-3.02853	1.59702
μ [Debye]			7.43287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4268342	Eh
Final Single Point Energy	-965.44952276
CPCM Dielectric	-0.03191026	Eh
Nuclear Repulsion	1799.40302178	Eh
Dispersion correction	-0.022688554	Eh

Report data

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