Bioallethrin_CONF51_octanol

Title:	Bioallethrin_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453999
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_CONF51_octanol
O	-0.207967	0.339297	1.545972
O	-0.076962	-0.172397	-0.627196
O	-3.721148	2.396408	-0.883065
C	2.429673	-1.799153	0.416120
C	2.846903	-0.580206	-0.330971
C	1.830224	-0.449552	0.789838
C	3.359396	-2.388662	1.449291
C	1.594248	-2.838722	-0.289573
C	4.193653	0.030992	-0.200019
C	0.439287	-0.095343	0.462904
C	4.481442	1.296826	-0.514773
C	-1.569676	0.755453	1.445334
C	3.457478	2.272220	-1.008983
C	5.875894	1.832948	-0.407432
C	-1.839254	1.992904	0.594804
C	-2.518302	-0.294733	0.924609
C	-3.424454	0.233801	0.086692
C	-3.091965	1.638158	-0.174550
C	-2.436488	-1.694496	1.403592
C	-4.599660	-0.432602	-0.543341
C	-4.321438	-1.113656	-1.850550
C	-3.141407	-1.236648	-2.445072
H	2.399908	-0.490983	-1.317925
H	2.190839	-0.038618	1.726058
H	3.915303	-1.630254	2.000621
H	2.795831	-2.974766	2.177859
H	4.083685	-3.058132	0.980208
H	0.930382	-3.352280	0.409505
H	0.986620	-2.428248	-1.093454
H	2.247776	-3.593816	-0.731759
H	4.998622	-0.611728	0.144838
H	-1.833311	0.953835	2.487164
H	3.540984	3.222448	-0.477124
H	2.434992	1.915475	-0.897994
H	3.617775	2.497353	-2.066295
H	6.588018	1.071828	-0.088113
H	5.924114	2.660526	0.305313
H	6.217824	2.232930	-1.365860
H	-1.031431	2.218262	-0.103910
H	-1.999294	2.889485	1.195186
H	-3.331458	-2.263364	1.159392
H	-1.589113	-2.209475	0.944904
H	-2.283082	-1.734481	2.483008
H	-5.392427	0.305176	-0.701116
H	-5.030576	-1.167321	0.143730
H	-5.197649	-1.540998	-2.329266
H	-3.051839	-1.750996	-3.393380
H	-2.228840	-0.831397	-2.026269

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	1.334498
O1	C12	1.427433
O2	C10	1.208623
O3	C18	1.213593
C4	C6	1.523295
C4	C7	1.509751
C4	C5	1.489314
C4	C8	1.508854
C5	C6	1.518855
C5	H23	1.087126
C5	C9	1.484738
C6	H24	1.084167
C6	C10	1.472092
C7	H25	1.090037
C7	H27	1.092165
C7	H26	1.091758
C8	H28	1.092323
C8	H30	1.092151
C8	H29	1.088083
C9	C11	1.335750
C9	H31	1.086274
C11	C13	1.498045
C11	C14	1.497813
C12	H32	1.092826
C12	C15	1.525568
C12	C16	1.507958
C13	H33	1.092145
C13	H35	1.092835
C13	H34	1.088606
C14	H37	1.093259
C14	H36	1.090133
C14	H38	1.093383
C15	H40	1.090839
C15	H39	1.091589
C15	C18	1.512295
C16	C19	1.481707
C16	C17	1.342596
C17	C18	1.466634
C17	C20	1.490686
C19	H43	1.090995
C19	H42	1.092539
C19	H41	1.088217
C20	H45	1.094334
C20	C21	1.500012
C20	H44	1.094390
C21	C22	1.327048
C21	H46	1.086064
C22	H48	1.082776
C22	H47	1.082527

Solvation input


CPCM Dielectric	-0.02989684Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42597072	Eh
Nuclear Repulsion	1850.43058940	Eh
Electronic Energy	-2815.85656012	Eh
One Electron Energy	-4987.61604803	Eh
Two Electron Energy	2171.75948791	Eh
Potential Energy	-1926.42457220	Eh
Kinetic Energy	960.99860149	Eh
Virial Ratio	2.00460705
Dispersion correction	-0.024813923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.71122	-17.37161	1.33961
y	-8.80840	7.48343	-1.32497
z	-0.23161	2.35894	2.12733
μ [Debye]			7.22319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42597072	Eh
Final Single Point Energy	-965.45078464
CPCM Dielectric	-0.02989684	Eh
Nuclear Repulsion	1850.4305894	Eh
Dispersion correction	-0.024813923	Eh

Report data

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