Bioallethrin_CONF98_octanol

Title:	Bioallethrin_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454009
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_CONF98_octanol
O	-0.608155	0.201745	0.801306
O	0.457979	-1.755927	1.028003
O	-5.027845	1.343919	1.093253
C	2.897173	0.184698	1.527005
C	2.975120	-0.403383	0.150190
C	1.691206	0.252463	0.602488
C	3.589709	1.497960	1.796451
C	2.905042	-0.745000	2.714700
C	3.761593	0.229389	-0.935532
C	0.484992	-0.563786	0.834735
C	4.916137	-0.230103	-1.426433
C	-1.896671	-0.382827	1.022442
C	5.604488	-1.466031	-0.933567
C	5.621527	0.484319	-2.539008
C	-2.799157	0.623093	1.723112
C	-2.579791	-0.669380	-0.292696
C	-3.782624	-0.078901	-0.368892
C	-4.021178	0.717121	0.840477
C	-1.937588	-1.523137	-1.320533
C	-4.758396	-0.129557	-1.492860
C	-4.479383	0.845843	-2.600135
C	-3.432930	1.656161	-2.698001
H	2.937058	-1.488507	0.130879
H	1.489237	1.238943	0.198503
H	4.651217	1.334766	1.995487
H	3.515105	2.194749	0.961943
H	3.160828	1.986697	2.673583
H	2.324073	-0.333189	3.542894
H	2.513925	-1.734631	2.489255
H	3.929988	-0.874891	3.068493
H	3.356367	1.144425	-1.358609
H	-1.792183	-1.302761	1.602042
H	6.626529	-1.235557	-0.621660
H	5.688375	-2.209311	-1.731131
H	5.103452	-1.937601	-0.089742
H	5.753720	-0.169312	-3.405528
H	6.623853	0.795680	-2.232693
H	5.079937	1.371366	-2.867959
H	-2.327292	1.606010	1.791933
H	-3.071494	0.322634	2.735498
H	-1.032526	-1.049162	-1.708661
H	-1.635183	-2.483092	-0.898061
H	-2.596511	-1.710733	-2.166248
H	-5.766971	0.056592	-1.111638
H	-4.796675	-1.136395	-1.920172
H	-5.225829	0.856175	-3.388885
H	-3.324782	2.319360	-3.546817
H	-2.650870	1.698306	-1.949119

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	1.334963
O1	C12	1.432096
O2	C10	1.208008
O3	C18	1.212497
C4	C6	1.521079
C4	C7	1.508928
C4	C8	1.508317
C4	C5	1.499178
C5	H23	1.085963
C5	C6	1.511007
C5	C9	1.482475
C6	H24	1.084960
C6	C10	1.474840
C7	H26	1.089718
C7	H25	1.092267
C7	H27	1.091862
C8	H30	1.092042
C8	H28	1.092254
C8	H29	1.087735
C9	H31	1.086505
C9	C11	1.336072
C11	C13	1.498086
C11	C14	1.498598
C12	H32	1.092306
C12	C16	1.509422
C12	C15	1.522266
C13	H33	1.093148
C13	H34	1.093440
C13	H35	1.088786
C14	H36	1.093419
C14	H38	1.090129
C14	H37	1.093358
C15	H40	1.090582
C15	H39	1.092483
C15	C18	1.510371
C16	C17	1.342117
C16	C19	1.482489
C17	C20	1.489296
C17	C18	1.467356
C19	H41	1.092901
C19	H42	1.091533
C19	H43	1.088396
C20	H44	1.094169
C20	H45	1.094433
C20	C21	1.501769
C21	C22	1.327124
C21	H46	1.086009
C22	H47	1.082598
C22	H48	1.083614

Solvation input


CPCM Dielectric	-0.02876159Eh
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	-965.42924351	Eh
Nuclear Repulsion	1789.98766917	Eh
Electronic Energy	-2755.41691268	Eh
One Electron Energy	-4866.14936327	Eh
Two Electron Energy	2110.73245059	Eh
Potential Energy	-1926.42084826	Eh
Kinetic Energy	960.99160475	Eh
Virial Ratio	2.00461777
Dispersion correction	-0.022798338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.44369	-24.59767	1.84602
y	-0.65491	0.21718	-0.43773
z	-7.12697	6.45635	-0.67062
μ [Debye]			5.11472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42924351	Eh
Final Single Point Energy	-965.45204185
CPCM Dielectric	-0.02876159	Eh
Nuclear Repulsion	1789.98766917	Eh
Dispersion correction	-0.022798338	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License