Bioallethrin_S_CONF218_water

Title:	Bioallethrin_S_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454264
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_S_CONF218_water
O	-0.405006	-0.142066	-1.473252
O	0.038556	-0.421917	0.702047
O	-4.145697	-2.241362	0.581777
C	2.599951	1.208233	-0.212962
C	2.948587	-0.212872	0.112531
C	1.810211	0.064758	-0.835712
C	1.983368	2.071202	0.859464
C	3.490847	1.976129	-1.156398
C	4.178644	-0.863200	-0.403867
C	0.420746	-0.199286	-0.423691
C	5.297401	-1.047025	0.302696
C	-1.811025	-0.294502	-1.275945
C	6.490598	-1.732060	-0.290004
C	5.468191	-0.592233	1.719370
C	-2.290585	-1.688185	-0.885902
C	-2.400534	0.627252	-0.241059
C	-3.306506	-0.006060	0.520762
C	-3.362965	-1.417871	0.144494
C	-2.035388	2.065483	-0.186052
C	-4.190860	0.585097	1.562943
C	-5.521496	1.056100	1.049807
C	-5.922646	1.055323	-0.215351
H	2.638219	-0.527223	1.104751
H	2.001966	-0.095713	-1.891342
H	2.769526	2.619091	1.382333
H	1.303017	2.808308	0.427624
H	1.435829	1.501670	1.607463
H	2.941520	2.792904	-1.628005
H	4.330334	2.412607	-0.611159
H	3.901316	1.350231	-1.948126
H	4.155094	-1.209560	-1.433230
H	-2.223445	-0.016140	-2.248568
H	7.362974	-1.073637	-0.280419
H	6.765541	-2.614758	0.293050
H	6.316850	-2.048170	-1.318365
H	6.329829	0.074926	1.802180
H	4.601954	-0.062398	2.111881
H	5.672865	-1.440120	2.377898
H	-1.501595	-2.290664	-0.431213
H	-2.685702	-2.255740	-1.728259
H	-1.624586	2.416094	-1.131985
H	-1.277783	2.237426	0.582757
H	-2.896643	2.683828	0.066342
H	-4.365077	-0.145735	2.358362
H	-3.689634	1.424997	2.052751
H	-6.193091	1.433550	1.814510
H	-6.901370	1.428687	-0.487519
H	-5.298359	0.699628	-1.026550

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	1.336682
O1	C12	1.427955
O2	C10	1.209512
O3	C18	1.217384
C4	C7	1.508306
C4	C8	1.507790
C4	C6	1.522840
C4	C5	1.499010
C5	H23	1.086115
C5	C9	1.484127
C5	C6	1.507363
C6	H24	1.084839
C6	C10	1.473124
C7	H26	1.092103
C7	H25	1.091613
C7	H27	1.087965
C8	H29	1.092033
C8	H30	1.089526
C8	H28	1.091464
C9	H31	1.086328
C9	C11	1.335904
C11	C14	1.497655
C11	C13	1.498094
C12	C15	1.524619
C12	H32	1.092507
C12	C16	1.506035
C13	H35	1.089789
C13	H33	1.093002
C13	H34	1.093024
C14	H38	1.092915
C14	H36	1.092876
C14	H37	1.088649
C15	H40	1.089863
C15	H39	1.091892
C15	C18	1.511550
C16	C19	1.484879
C16	C17	1.342476
C17	C20	1.489191
C17	C18	1.462182
C19	H43	1.089869
C19	H42	1.092976
C19	H41	1.089255
C20	H45	1.093879
C20	C21	1.501914
C20	H44	1.094147
C21	H46	1.085486
C21	C22	1.327233
C22	H48	1.083650
C22	H47	1.082302

Solvation input


CPCM Dielectric	-0.03918324Eh
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	-965.41474366	Eh
Nuclear Repulsion	1814.78551182	Eh
Electronic Energy	-2780.20025548	Eh
One Electron Energy	-4916.15969198	Eh
Two Electron Energy	2135.95943649	Eh
Potential Energy	-1926.41850729	Eh
Kinetic Energy	961.00376363	Eh
Virial Ratio	2.00458997
Dispersion correction	-0.024293777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.48295	-20.44130	2.04165
y	11.37708	-9.14419	2.23289
z	1.65805	-2.94146	-1.28341
μ [Debye]			8.35369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41474366	Eh
Final Single Point Energy	-965.43903744
CPCM Dielectric	-0.03918324	Eh
Nuclear Repulsion	1814.78551182	Eh
Dispersion correction	-0.024293777	Eh

Report data

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