Bioallethrin_CONF42_water

Title:	Bioallethrin_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454077
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_CONF42_water
O	-0.387734	0.110507	1.058349
O	0.512106	-1.941308	1.168246
O	-4.869524	1.280259	1.085563
C	3.075986	-0.352454	2.061532
C	3.170503	-0.696273	0.617836
C	1.917279	-0.004273	1.137038
C	3.839479	0.839650	2.586195
C	2.953717	-1.466157	3.071608
C	4.074034	0.005470	-0.327308
C	0.643927	-0.738318	1.131771
C	3.896744	0.051177	-1.650458
C	-1.722848	-0.397855	0.992682
C	2.724115	-0.568183	-2.346117
C	4.881064	0.738170	-2.545697
C	-2.672842	0.505084	1.764605
C	-2.234399	-0.376070	-0.425280
C	-3.433005	0.224749	-0.510113
C	-3.814963	0.742195	0.807107
C	-1.463844	-0.999828	-1.526976
C	-4.284415	0.390137	-1.730050
C	-3.744091	1.446577	-2.647710
C	-3.398900	1.235815	-3.911821
H	3.010344	-1.749438	0.401050
H	1.825419	1.050557	0.906683
H	4.868299	0.562697	2.824386
H	3.871728	1.664845	1.874994
H	3.378078	1.212894	3.502025
H	3.949044	-1.744739	3.422667
H	2.376897	-1.148430	3.941953
H	2.491674	-2.363425	2.667293
H	4.951919	0.487254	0.093343
H	-1.752136	-1.419685	1.376695
H	2.194166	0.178971	-2.942526
H	2.006234	-1.022962	-1.664934
H	3.055087	-1.339085	-3.046955
H	4.400743	1.536112	-3.117567
H	5.296368	0.041402	-3.278307
H	5.709486	1.173143	-1.987098
H	-2.204247	1.465015	1.995553
H	-3.019786	0.073849	2.703264
H	-0.588468	-0.392813	-1.774044
H	-1.094118	-1.984668	-1.238761
H	-2.057153	-1.104513	-2.432976
H	-5.296290	0.663821	-1.418631
H	-4.366112	-0.558336	-2.265513
H	-3.635106	2.439267	-2.221173
H	-3.009958	2.032612	-4.532502
H	-3.484947	0.257417	-4.370895

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	1.430131
O1	C10	1.337991
O2	C10	1.210740
O3	C18	1.216203
C4	C6	1.522669
C4	C8	1.508489
C4	C5	1.487079
C4	C7	1.509737
C5	C9	1.483950
C5	C6	1.522828
C5	H23	1.087108
C6	H24	1.083590
C6	C10	1.469787
C7	H26	1.089859
C7	H27	1.091305
C7	H25	1.091746
C8	H28	1.091571
C8	H29	1.091408
C8	H30	1.087219
C9	C11	1.335757
C9	H31	1.086161
C11	C14	1.497431
C11	C13	1.497534
C12	H32	1.091998
C12	C16	1.507573
C12	C15	1.521070
C13	H34	1.089122
C13	H35	1.093163
C13	H33	1.093064
C14	H38	1.089733
C14	H37	1.093014
C14	H36	1.092911
C15	C18	1.509127
C15	H39	1.092880
C15	H40	1.089685
C16	C17	1.343442
C16	C19	1.482081
C17	C20	1.496829
C17	C18	1.465848
C19	H41	1.093523
C19	H42	1.090722
C19	H43	1.088031
C20	H44	1.093515
C20	C21	1.500038
C20	H45	1.092244
C21	H46	1.085930
C21	C22	1.327235
C22	H48	1.084166
C22	H47	1.082315

Solvation input


CPCM Dielectric	-0.03349721Eh
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	-965.41684509	Eh
Nuclear Repulsion	1808.68035390	Eh
Electronic Energy	-2774.09719899	Eh
One Electron Energy	-4903.31220375	Eh
Two Electron Energy	2129.21500476	Eh
Potential Energy	-1926.41360312	Eh
Kinetic Energy	960.99675803	Eh
Virial Ratio	2.00459948
Dispersion correction	-0.023317234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.38606	-19.35798	2.02808
y	0.15114	-0.23802	-0.08688
z	-9.94930	9.08707	-0.86223
μ [Debye]			5.60585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41684509	Eh
Final Single Point Energy	-965.44016232
CPCM Dielectric	-0.03349721	Eh
Nuclear Repulsion	1808.6803539	Eh
Dispersion correction	-0.023317234	Eh

Report data

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