Allethrin_CONF270_water

Title:	Allethrin_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453430
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_CONF270_water
O	0.102437	0.877391	0.601535
O	-0.631559	2.949121	0.982380
O	4.209772	1.484333	-1.310276
C	-2.431170	0.927905	-1.260034
C	-2.502825	-0.092803	-0.159950
C	-2.168152	1.342130	0.178524
C	-1.291230	0.838689	-2.245129
C	-3.704410	1.449152	-1.879147
C	-3.787980	-0.651569	0.312344
C	-0.842967	1.809655	0.627132
C	-4.109932	-1.947483	0.377909
C	1.438427	1.263079	0.943035
C	-5.447672	-2.381266	0.897090
C	-3.209779	-3.070920	-0.040087
C	2.148183	2.043081	-0.158085
C	2.226682	-0.008860	1.098297
C	3.315658	-0.023069	0.314180
C	3.351672	1.196408	-0.498610
C	1.775956	-1.058203	2.042112
C	4.332440	-1.112941	0.191069
C	3.840221	-2.186974	-0.733346
C	3.592253	-3.437812	-0.364486
H	-1.663079	-0.778356	-0.143022
H	-2.968492	1.926314	0.621000
H	-0.412692	0.336023	-1.844545
H	-1.611807	0.275436	-3.123725
H	-0.989770	1.831384	-2.586990
H	-3.526137	2.410256	-2.364804
H	-4.068449	0.757177	-2.641486
H	-4.501663	1.591147	-1.150894
H	-4.531594	0.071571	0.635343
H	1.426543	1.808343	1.890657
H	-6.001508	-2.938469	0.137149
H	-5.336089	-3.054449	1.751173
H	-6.062004	-1.537641	1.211489
H	-2.277339	-2.740798	-0.495961
H	-2.958502	-3.704729	0.815904
H	-3.718680	-3.716917	-0.761067
H	2.462228	3.036555	0.163601
H	1.525907	2.171500	-1.046750
H	0.925182	-1.604598	1.627347
H	1.439374	-0.616509	2.981339
H	2.558660	-1.782783	2.257751
H	5.266018	-0.692963	-0.192489
H	4.552082	-1.539022	1.171862
H	3.664227	-1.886177	-1.761989
H	3.222509	-4.171655	-1.068998
H	3.751094	-3.774571	0.653660

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	1.431868
O1	C10	1.327991
O2	C10	1.212137
O3	C18	1.215746
C4	C8	1.508688
C4	C6	1.519937
C4	C7	1.509250
C4	C5	1.502386
C5	C9	1.478819
C5	H23	1.084178
C5	C6	1.511821
C6	C10	1.475108
C6	H24	1.085173
C7	H26	1.091767
C7	H27	1.092333
C7	H25	1.088563
C8	H30	1.089095
C8	H28	1.091497
C8	H29	1.092023
C9	H31	1.086380
C9	C11	1.336916
C11	C13	1.499088
C11	C14	1.499035
C12	C16	1.504421
C12	H32	1.093362
C12	C15	1.524671
C13	H34	1.093199
C13	H35	1.089933
C13	H33	1.093032
C14	H38	1.093666
C14	H36	1.089149
C14	H37	1.094338
C15	H39	1.090457
C15	C18	1.510364
C15	H40	1.092449
C16	C17	1.341980
C16	C19	1.481574
C17	C18	1.465963
C17	C20	1.495601
C19	H42	1.091113
C19	H43	1.088183
C19	H41	1.092883
C20	H45	1.091670
C20	H44	1.093191
C20	C21	1.500123
C21	H46	1.086075
C21	C22	1.327457
C22	H47	1.082392
C22	H48	1.084093

Solvation input


CPCM Dielectric	-0.03774916Eh
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	-965.41736892	Eh
Nuclear Repulsion	1823.50852136	Eh
Electronic Energy	-2788.92589028	Eh
One Electron Energy	-4932.73055424	Eh
Two Electron Energy	2143.80466396	Eh
Potential Energy	-1926.41124150	Eh
Kinetic Energy	960.99387258	Eh
Virial Ratio	2.00460304
Dispersion correction	-0.023439886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.32388	16.84293	-1.48095
y	-17.53434	15.48371	-2.05063
z	-2.79978	3.74842	0.94865
μ [Debye]			6.86672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41736892	Eh
Final Single Point Energy	-965.44080881
CPCM Dielectric	-0.03774916	Eh
Nuclear Repulsion	1823.50852136	Eh
Dispersion correction	-0.023439886	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License