Bioallethrin_CONF27_octanol

Title:	Bioallethrin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453972
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_CONF27_octanol
O	-0.389362	0.100168	1.027990
O	0.519745	-1.942198	1.191132
O	-4.857224	1.291007	1.090456
C	3.068415	-0.322820	2.060406
C	3.176066	-0.694583	0.623420
C	1.915583	-0.000166	1.119641
C	3.822433	0.883025	2.568198
C	2.943815	-1.417969	3.090955
C	4.088185	-0.006372	-0.324534
C	0.644323	-0.741894	1.125641
C	3.919163	0.034992	-1.648884
C	-1.722993	-0.412795	0.983967
C	2.747094	-0.579912	-2.349071
C	4.914324	0.710371	-2.541433
C	-2.665656	0.494248	1.761197
C	-2.249784	-0.399601	-0.428704
C	-3.444947	0.207488	-0.507093
C	-3.813791	0.739955	0.810390
C	-1.488700	-1.030065	-1.533922
C	-4.303709	0.376932	-1.721051
C	-3.774015	1.447813	-2.628056
C	-3.421212	1.256187	-3.893024
H	3.024912	-1.753313	0.426735
H	1.819717	1.049472	0.866736
H	4.851249	0.617698	2.821566
H	3.857263	1.695793	1.842329
H	3.351949	1.272846	3.472945
H	2.355199	-1.087941	3.949782
H	2.490758	-2.326267	2.699586
H	3.937885	-1.683555	3.458174
H	4.970435	0.467379	0.096479
H	-1.741744	-1.433117	1.374018
H	2.016043	-1.014790	-1.668853
H	3.075425	-1.368013	-3.032367
H	2.232813	0.162844	-2.964941
H	4.446191	1.515735	-3.113846
H	5.324186	0.010195	-3.274436
H	5.747425	1.135502	-1.981573
H	-2.190069	1.450772	1.993533
H	-3.010769	0.063551	2.701410
H	-1.072502	-1.991927	-1.230730
H	-2.103917	-1.184384	-2.418750
H	-0.646847	-0.396772	-1.827426
H	-5.316534	0.639188	-1.402047
H	-4.380689	-0.566601	-2.266611
H	-3.678642	2.438093	-2.191998
H	-3.040628	2.066580	-4.501832
H	-3.496575	0.284515	-4.368008

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	1.429560
O1	C10	1.336828
O2	C10	1.208527
O3	C18	1.212785
C4	C6	1.522552
C4	C5	1.488195
C4	C8	1.508943
C4	C7	1.510119
C5	C6	1.522257
C5	H23	1.087401
C5	C9	1.484659
C6	H24	1.083924
C6	C10	1.471835
C7	H26	1.090271
C7	H27	1.091734
C7	H25	1.092271
C8	H30	1.092502
C8	H28	1.092232
C8	H29	1.087858
C9	C11	1.335733
C9	H31	1.086304
C11	C14	1.497707
C11	C13	1.497369
C12	H32	1.092496
C12	C16	1.507754
C12	C15	1.521653
C13	H33	1.089151
C13	H34	1.093525
C13	H35	1.093374
C14	H38	1.090063
C14	H37	1.093401
C14	H36	1.093351
C15	C18	1.510834
C15	H39	1.093207
C15	H40	1.090231
C16	C17	1.342802
C16	C19	1.482646
C17	C20	1.496622
C17	C18	1.468104
C19	H43	1.093582
C19	H41	1.091020
C19	H42	1.088681
C20	H44	1.093781
C20	C21	1.500007
C20	H45	1.092619
C21	H46	1.086231
C21	C22	1.327153
C22	H48	1.084175
C22	H47	1.082695

Solvation input


CPCM Dielectric	-0.02710997Eh
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	-965.42781424	Eh
Nuclear Repulsion	1807.55369926	Eh
Electronic Energy	-2772.98151350	Eh
One Electron Energy	-4901.07078497	Eh
Two Electron Energy	2128.08927147	Eh
Potential Energy	-1926.41553875	Eh
Kinetic Energy	960.98772450	Eh
Virial Ratio	2.00462034
Dispersion correction	-0.023274559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36724	-19.49480	1.87244
y	0.22981	-0.33238	-0.10257
z	-9.92878	9.10088	-0.82790
μ [Debye]			5.21036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42781424	Eh
Final Single Point Energy	-965.4510888
CPCM Dielectric	-0.02710997	Eh
Nuclear Repulsion	1807.55369926	Eh
Dispersion correction	-0.023274559	Eh

Report data

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