Bioallethrin_CONF165_octanol

Title:	Bioallethrin_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453946
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_CONF165_octanol
O	-0.268792	-0.011100	0.907013
O	0.526943	-2.012020	0.285371
O	-4.697251	1.343949	1.144181
C	3.061590	-1.029919	1.880586
C	3.279338	-0.876633	0.415958
C	2.020831	-0.301708	1.038832
C	3.839394	-0.150694	2.830028
C	2.772999	-2.398760	2.445739
C	4.311545	0.033831	-0.145991
C	0.714599	-0.893587	0.703882
C	4.158585	0.772201	-1.248175
C	-1.619553	-0.376013	0.614767
C	2.895159	0.792302	-2.053406
C	5.252532	1.661690	-1.754218
C	-2.570671	0.269764	1.612068
C	-2.044612	0.161323	-0.730065
C	-3.192943	0.851655	-0.647070
C	-3.644650	0.889689	0.748783
C	-1.270064	-0.150791	-1.954523
C	-3.986719	1.452166	-1.756144
C	-4.903228	0.490928	-2.456883
C	-4.990002	-0.816722	-2.247305
H	3.100248	-1.782942	-0.158865
H	2.003187	0.774039	1.172758
H	4.815927	-0.589182	3.047300
H	4.006458	0.851541	2.434663
H	3.308777	-0.045823	3.778334
H	3.708076	-2.869169	2.757269
H	2.131294	-2.333199	3.326899
H	2.297262	-3.067472	1.731860
H	5.262931	0.075794	0.377628
H	-1.720278	-1.463838	0.622975
H	2.195879	0.005557	-1.775644
H	3.113777	0.681099	-3.118261
H	2.381298	1.751794	-1.942949
H	6.132190	1.641800	-1.110815
H	4.911774	2.698131	-1.827481
H	5.563855	1.369413	-2.760601
H	-2.072887	1.061495	2.178164
H	-2.991168	-0.433341	2.331117
H	-1.721046	0.278855	-2.847154
H	-0.246046	0.224382	-1.882310
H	-1.199788	-1.231833	-2.095815
H	-3.321587	1.901657	-2.499987
H	-4.584752	2.283257	-1.370855
H	-5.540364	0.944145	-3.210571
H	-5.683523	-1.423041	-2.816175
H	-4.386315	-1.335303	-1.511812

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	1.429379
O1	C10	1.336826
O2	C10	1.208825
O3	C18	1.212708
C4	C8	1.508777
C4	C5	1.488639
C4	C6	1.523818
C4	C7	1.509787
C5	H23	1.088067
C5	C6	1.517350
C5	C9	1.486668
C6	H24	1.084195
C6	C10	1.472669
C7	H25	1.092289
C7	H27	1.091713
C7	H26	1.090275
C8	H28	1.092110
C8	H29	1.092029
C8	H30	1.087715
C9	H31	1.086772
C9	C11	1.335439
C11	C14	1.497995
C11	C13	1.498348
C12	H32	1.092509
C12	C16	1.509297
C12	C15	1.521927
C13	H33	1.088628
C13	H34	1.092738
C13	H35	1.094020
C14	H36	1.090028
C14	H37	1.093478
C14	H38	1.093231
C15	H39	1.093202
C15	C18	1.510960
C15	H40	1.090049
C16	C19	1.482106
C16	C17	1.342427
C17	C18	1.467614
C17	C20	1.490214
C19	H42	1.092970
C19	H43	1.092499
C19	H41	1.088472
C20	H45	1.093985
C20	H44	1.094415
C20	C21	1.501667
C21	H46	1.085999
C21	C22	1.327178
C22	H48	1.083658
C22	H47	1.082685

Solvation input


CPCM Dielectric	-0.02872124Eh
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	-965.42783855	Eh
Nuclear Repulsion	1814.05754333	Eh
Electronic Energy	-2779.48538188	Eh
One Electron Energy	-4914.11452631	Eh
Two Electron Energy	2134.62914443	Eh
Potential Energy	-1926.41151526	Eh
Kinetic Energy	960.98367671	Eh
Virial Ratio	2.00462460
Dispersion correction	-0.023955224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09913	-18.11120	1.98793
y	0.47092	-0.09545	0.37546
z	-6.50563	5.75410	-0.75152
μ [Debye]			5.48558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42783855	Eh
Final Single Point Energy	-965.45179378
CPCM Dielectric	-0.02872124	Eh
Nuclear Repulsion	1814.05754333	Eh
Dispersion correction	-0.023955224	Eh

Report data

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