Allethrin_CONF166_water

Title:	Allethrin_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453401
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_CONF166_water
O	0.175615	0.411563	-0.295006
O	-0.701645	-0.546955	1.532226
O	4.316348	2.440291	-0.743367
C	-2.699228	-1.731679	-0.588846
C	-3.345599	-0.620526	0.162320
C	-1.984852	-0.390113	-0.480322
C	-2.197224	-2.933345	0.174202
C	-3.188992	-2.080545	-1.973332
C	-4.535752	0.114215	-0.330166
C	-0.803754	-0.205063	0.374828
C	-5.008289	1.239855	0.213068
C	1.416878	0.682514	0.361521
C	-6.248654	1.897722	-0.308562
C	-4.358925	1.931186	1.372414
C	2.008078	1.990112	-0.143215
C	2.446304	-0.366299	0.021252
C	3.585519	0.185538	-0.427076
C	3.437902	1.642408	-0.476762
C	2.182523	-1.804110	0.263601
C	4.863804	-0.502037	-0.762872
C	5.730361	-0.811632	0.424178
C	5.425383	-0.613413	1.700907
H	-3.290430	-0.726981	1.241864
H	-1.975918	0.191189	-1.395063
H	-2.966524	-3.707550	0.175164
H	-1.308929	-3.356943	-0.298735
H	-1.957745	-2.716161	1.212253
H	-3.472270	-1.204371	-2.555595
H	-2.409606	-2.604969	-2.528521
H	-4.055654	-2.741762	-1.917911
H	-5.065313	-0.309772	-1.178107
H	1.267817	0.710579	1.443112
H	-7.002031	1.990624	0.477868
H	-6.037642	2.912722	-0.654047
H	-6.692039	1.343430	-1.135435
H	-4.240075	2.997580	1.164898
H	-4.984128	1.860297	2.267051
H	-3.377269	1.529072	1.618156
H	1.954172	2.798780	0.585010
H	1.505437	2.329432	-1.052097
H	1.304365	-2.146557	-0.288436
H	1.976687	-1.976454	1.321934
H	3.024976	-2.428720	-0.025099
H	4.663658	-1.436421	-1.295997
H	5.438699	0.108616	-1.464838
H	6.693629	-1.247023	0.176659
H	6.122965	-0.881142	2.483901
H	4.482638	-0.184496	2.019009

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	1.337187
O1	C12	1.430096
O2	C10	1.211151
O3	C18	1.216291
C4	C6	1.523781
C4	C8	1.509430
C4	C7	1.509388
C4	C5	1.488861
C5	H23	1.086182
C5	C6	1.522403
C5	C9	1.482852
C6	C10	1.469870
C6	H24	1.083856
C7	H26	1.091867
C7	H25	1.091429
C7	H27	1.087230
C8	H28	1.089476
C8	H30	1.091505
C8	H29	1.091191
C9	H31	1.085911
C9	C11	1.336211
C11	C14	1.497897
C11	C13	1.497796
C12	C16	1.508479
C12	H32	1.092175
C12	C15	1.521213
C13	H34	1.092754
C13	H35	1.089747
C13	H33	1.093014
C14	H36	1.092879
C14	H38	1.088914
C14	H37	1.093746
C15	H39	1.089569
C15	H40	1.092636
C15	C18	1.508823
C16	C17	1.342882
C16	C19	1.481760
C17	C18	1.465172
C17	C20	1.489809
C19	H42	1.091851
C19	H41	1.092326
C19	H43	1.087756
C20	H44	1.094237
C20	C21	1.501951
C20	H45	1.093690
C21	C22	1.327531
C21	H46	1.085687
C22	H47	1.082303
C22	H48	1.083479

Solvation input


CPCM Dielectric	-0.03571933Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41773329	Eh
Nuclear Repulsion	1795.94098342	Eh
Electronic Energy	-2761.35871671	Eh
One Electron Energy	-4878.00694828	Eh
Two Electron Energy	2116.64823156	Eh
Potential Energy	-1926.41086569	Eh
Kinetic Energy	960.99313240	Eh
Virial Ratio	2.00460420
Dispersion correction	-0.023188025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14363	17.48878	-1.65485
y	-8.26271	6.88487	-1.37784
z	0.11937	-0.66560	-0.54623
μ [Debye]			5.64677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41773329	Eh
Final Single Point Energy	-965.44092132
CPCM Dielectric	-0.03571933	Eh
Nuclear Repulsion	1795.94098342	Eh
Dispersion correction	-0.023188025	Eh

Report data

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