Bioallethrin_CONF366_water

Title:	Bioallethrin_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454074
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_CONF366_water
O	-0.008756	0.177547	0.536433
O	0.247010	-0.463501	2.665354
O	-3.633510	2.049640	-1.599430
C	2.453672	-1.569421	-0.002116
C	2.818373	-0.117176	-0.002363
C	2.070496	-0.703377	1.187354
C	3.503095	-2.618430	0.280493
C	1.415102	-2.051400	-0.987083
C	4.198489	0.366537	0.190595
C	0.692017	-0.329485	1.545315
C	4.727892	1.488796	-0.309209
C	-1.378024	0.549378	0.723526
C	3.997837	2.480431	-1.162430
C	6.158397	1.845025	-0.036006
C	-1.708531	1.748446	-0.151879
C	-2.298450	-0.548959	0.248523
C	-3.176465	-0.099339	-0.662284
C	-2.944038	1.326583	-0.906447
C	-2.214476	-1.912977	0.821615
C	-4.286503	-0.839994	-1.323382
C	-5.607631	-0.733097	-0.619630
C	-5.838335	-0.132200	0.541233
H	2.203489	0.484345	-0.661549
H	2.670671	-0.884198	2.072081
H	3.027607	-3.544211	0.609299
H	4.073140	-2.843244	-0.622938
H	4.207678	-2.321647	1.055903
H	0.757054	-1.264216	-1.346638
H	1.917980	-2.473554	-1.859152
H	0.798528	-2.841919	-0.554141
H	4.840056	-0.256017	0.806971
H	-1.565283	0.762090	1.778071
H	4.050908	3.476813	-0.716992
H	2.947309	2.244211	-1.316265
H	4.468247	2.560602	-2.145731
H	6.719220	1.953328	-0.968060
H	6.661473	1.095515	0.574394
H	6.231757	2.806370	0.479102
H	-0.908287	1.954100	-0.867009
H	-1.881618	2.662292	0.416159
H	-2.994843	-2.567766	0.439937
H	-1.250078	-2.376028	0.600050
H	-2.302941	-1.873273	1.909013
H	-4.030396	-1.897875	-1.427625
H	-4.409929	-0.475617	-2.347611
H	-6.434179	-1.209191	-1.137852
H	-6.832659	-0.116618	0.968231
H	-5.059347	0.359332	1.112038

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	1.431138
O1	C10	1.328912
O2	C10	1.212633
O3	C18	1.215898
C4	C5	1.497338
C4	C7	1.510489
C4	C8	1.510328
C4	C6	1.520426
C5	H23	1.083714
C5	C9	1.475104
C5	C6	1.522622
C6	H24	1.084273
C6	C10	1.472459
C7	H25	1.091454
C7	H27	1.088934
C7	H26	1.091641
C8	H28	1.087182
C8	H29	1.091606
C8	H30	1.092027
C9	C11	1.337736
C9	H31	1.085864
C11	C14	1.499294
C11	C13	1.498101
C12	H32	1.091960
C12	C15	1.520964
C12	C16	1.509687
C13	H33	1.092707
C13	H34	1.087692
C13	H35	1.092975
C14	H38	1.093116
C14	H37	1.089697
C14	H36	1.093150
C15	H40	1.089835
C15	C18	1.507919
C15	H39	1.092747
C16	C19	1.481901
C16	C17	1.342624
C17	C18	1.465227
C17	C20	1.489230
C19	H41	1.087842
C19	H42	1.092507
C19	H43	1.091713
C20	H44	1.093421
C20	C21	1.500691
C20	H45	1.094098
C21	C22	1.327367
C21	H46	1.085542
C22	H48	1.083626
C22	H47	1.082243

Solvation input


CPCM Dielectric	-0.03933121Eh
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	-965.41678714	Eh
Nuclear Repulsion	1817.39843654	Eh
Electronic Energy	-2782.81522368	Eh
One Electron Energy	-4920.51201019	Eh
Two Electron Energy	2137.69678651	Eh
Potential Energy	-1926.41947484	Eh
Kinetic Energy	961.00268770	Eh
Virial Ratio	2.00459322
Dispersion correction	-0.023780979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.17247	-15.65497	1.51750
y	-6.10057	4.72079	-1.37978
z	-4.14101	3.77590	-0.36511
μ [Debye]			5.29518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41678714	Eh
Final Single Point Energy	-965.44056812
CPCM Dielectric	-0.03933121	Eh
Nuclear Repulsion	1817.39843654	Eh
Dispersion correction	-0.023780979	Eh

Report data

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