Allethrin_RR_CONF48_water

Title:	Allethrin_RR_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453600
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_RR_CONF48_water
O	-0.371695	-0.650373	0.021284
O	0.789182	-0.152125	-1.834044
O	-4.540338	-2.634139	0.312479
C	2.611361	1.244942	0.355476
C	3.262793	0.017561	-0.203248
C	1.847620	-0.072023	0.309983
C	3.011084	1.714449	1.731453
C	2.261991	2.373446	-0.581846
C	4.344991	-0.706679	0.510061
C	0.735253	-0.284211	-0.632178
C	5.649007	-0.550327	0.266076
C	-1.564691	-0.962616	-0.707066
C	6.682376	-1.344854	1.003939
C	6.189994	0.409673	-0.748555
C	-2.199231	-2.238367	-0.179118
C	-2.596243	0.113479	-0.493075
C	-3.770922	-0.400029	-0.071923
C	-3.639198	-1.859813	0.057347
C	-2.268225	1.525608	-0.800517
C	-5.042800	0.258924	0.188616
C	-5.201267	1.501320	0.652243
C	-6.523684	2.142633	0.890583
H	3.344411	0.019243	-1.286528
H	1.711975	-0.543691	1.277452
H	3.194839	0.889353	2.418343
H	3.923484	2.311693	1.678836
H	2.230883	2.341686	2.165693
H	2.068633	2.043846	-1.600834
H	1.384591	2.920288	-0.230223
H	3.092979	3.080861	-0.622498
H	4.043019	-1.415979	1.275385
H	-1.338852	-1.043172	-1.772341
H	7.295460	-1.927124	0.311188
H	7.369038	-0.688420	1.544469
H	6.236935	-2.034043	1.721052
H	6.923395	1.076868	-0.289068
H	6.717025	-0.122154	-1.545127
H	5.422288	1.029146	-1.209477
H	-1.754598	-2.541237	0.771913
H	-2.114797	-3.081185	-0.864940
H	-1.835048	2.024181	0.070196
H	-3.155022	2.091285	-1.085777
H	-1.536518	1.593614	-1.606033
H	-5.929312	-0.341719	0.003080
H	-4.330237	2.100512	0.897050
H	-6.634090	3.041519	0.280178
H	-7.350793	1.471904	0.659751
H	-6.621357	2.464365	1.929497

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	1.336571
O1	C12	1.432211
O2	C10	1.210304
O3	C18	1.215206
C4	C7	1.507822
C4	C8	1.508030
C4	C5	1.497665
C4	C6	1.523078
C5	H23	1.086352
C5	C9	1.484751
C5	C6	1.508027
C6	H24	1.084835
C6	C10	1.473109
C7	H26	1.091761
C7	H25	1.089205
C7	H27	1.091194
C8	H29	1.092019
C8	H30	1.092076
C8	H28	1.088283
C9	H31	1.086285
C9	C11	1.335826
C11	C13	1.497854
C11	C14	1.497913
C12	C16	1.505946
C12	H32	1.091926
C12	C15	1.519510
C13	H35	1.089794
C13	H34	1.092970
C13	H33	1.093076
C14	H36	1.092774
C14	H38	1.088838
C14	H37	1.093219
C15	H40	1.089873
C15	C18	1.507556
C15	H39	1.092652
C16	C19	1.481966
C16	C17	1.349418
C17	C18	1.471405
C17	C20	1.455944
C19	H41	1.092867
C19	H43	1.090356
C19	H42	1.089850
C20	C21	1.335518
C20	H44	1.086784
C21	C22	1.488917
C21	H45	1.085198
C22	H46	1.092145
C22	H48	1.091968
C22	H47	1.089619

Solvation input


CPCM Dielectric	-0.03447312Eh
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	-965.42416566	Eh
Nuclear Repulsion	1761.96137293	Eh
Electronic Energy	-2727.38553859	Eh
One Electron Energy	-4810.12802268	Eh
Two Electron Energy	2082.74248409	Eh
Potential Energy	-1926.42588192	Eh
Kinetic Energy	961.00171627	Eh
Virial Ratio	2.00460192
Dispersion correction	-0.021945558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.74540	-19.13122	1.61418
y	15.95397	-13.96967	1.98431
z	4.60516	-4.02200	0.58316
μ [Debye]			6.66859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42416566	Eh
Final Single Point Energy	-965.44611121
CPCM Dielectric	-0.03447312	Eh
Nuclear Repulsion	1761.96137293	Eh
Dispersion correction	-0.021945558	Eh

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