Bioallethrin_CONF1_water

Title:	Bioallethrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454010
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF1_water
O	-0.382232	0.376867	1.671310
O	-0.140351	0.072913	-0.532680
O	-3.994837	2.237147	-0.760608
C	2.384912	-1.529009	0.464185
C	2.792873	-0.221486	-0.141900
C	1.722806	-0.241293	0.932802
C	3.286136	-2.203580	1.470191
C	1.627375	-2.512433	-0.394122
C	4.084926	0.429440	0.148219
C	0.330103	0.078630	0.582053
C	4.884430	1.035639	-0.735828
C	-1.776688	0.666616	1.553100
C	4.605207	1.157980	-2.203001
C	6.169282	1.670609	-0.295031
C	-2.145157	1.928729	0.780398
C	-2.588902	-0.436596	0.922746
C	-3.507432	0.054576	0.074841
C	-3.315715	1.499208	-0.071462
C	-2.376663	-1.847747	1.320599
C	-4.575858	-0.672162	-0.666918
C	-4.225180	-1.034552	-2.080340
C	-3.045086	-0.876700	-2.666910
H	2.403624	-0.063603	-1.141893
H	2.024543	0.087116	1.921148
H	3.763201	-1.502612	2.153413
H	2.716690	-2.912715	2.073499
H	4.073462	-2.762829	0.960968
H	2.330968	-3.212339	-0.848791
H	0.926157	-3.097960	0.204601
H	1.071824	-2.043501	-1.203043
H	4.402810	0.416599	1.186552
H	-2.090105	0.759481	2.595125
H	4.437840	2.203026	-2.476042
H	3.742693	0.586526	-2.538808
H	5.468310	0.824936	-2.783762
H	6.195698	2.729390	-0.565683
H	7.025515	1.205778	-0.790559
H	6.319795	1.594088	0.781576
H	-1.338626	2.294403	0.143297
H	-2.430707	2.751689	1.436413
H	-3.177600	-2.496346	0.971161
H	-1.440772	-2.230974	0.905455
H	-2.300477	-1.940018	2.405298
H	-5.484318	-0.061898	-0.684124
H	-4.857278	-1.584795	-0.134003
H	-5.039944	-1.472051	-2.649008
H	-2.891295	-1.182472	-3.693628
H	-2.189452	-0.455210	-2.154843

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	1.335233
O1	C12	1.429138
O2	C10	1.209954
O3	C18	1.216833
C4	C7	1.509735
C4	C6	1.521906
C4	C5	1.497794
C4	C8	1.509197
C5	H23	1.084633
C5	C6	1.516714
C5	C9	1.475559
C6	H24	1.084309
C6	C10	1.471393
C7	H25	1.088917
C7	H27	1.091765
C7	H26	1.091385
C8	H29	1.092254
C8	H28	1.091621
C8	H30	1.087606
C9	C11	1.337245
C9	H31	1.085979
C11	C14	1.499444
C11	C13	1.498509
C12	H32	1.092094
C12	C15	1.525047
C12	C16	1.508017
C13	H35	1.092313
C13	H33	1.093016
C13	H34	1.087776
C14	H36	1.093146
C14	H38	1.089767
C14	H37	1.093047
C15	H40	1.090485
C15	C18	1.510086
C15	H39	1.090920
C16	C19	1.481445
C16	C17	1.343090
C17	C18	1.464623
C17	C20	1.489929
C19	H43	1.091279
C19	H42	1.093206
C19	H41	1.088250
C20	H44	1.094540
C20	H45	1.093661
C20	C21	1.500688
C21	C22	1.327254
C21	H46	1.085647
C22	H48	1.082578
C22	H47	1.082265

Solvation input


CPCM Dielectric	-0.03947396Eh
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	-965.41710175	Eh
Nuclear Repulsion	1834.89338015	Eh
Electronic Energy	-2800.31048190	Eh
One Electron Energy	-4956.70003690	Eh
Two Electron Energy	2156.38955501	Eh
Potential Energy	-1926.41663578	Eh
Kinetic Energy	960.99953403	Eh
Virial Ratio	2.00459685
Dispersion correction	-0.024050510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84180	-20.31473	1.52707
y	-10.37886	8.64784	-1.73102
z	-2.86959	5.05371	2.18411
μ [Debye]			8.07745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41710175	Eh
Final Single Point Energy	-965.44115226
CPCM Dielectric	-0.03947396	Eh
Nuclear Repulsion	1834.89338015	Eh
Dispersion correction	-0.024050510	Eh

Report data

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