Bioallethrin_CONF86_octanol

Title:	Bioallethrin_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454007
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_CONF86_octanol
O	-0.401897	0.080202	0.975077
O	0.445227	-1.976682	1.243545
O	-4.732576	1.576487	0.820337
C	3.050814	-0.385907	1.988587
C	3.132555	-0.849948	0.576151
C	1.901410	-0.089128	1.034149
C	3.854968	0.821057	2.408954
C	2.891017	-1.403502	3.090850
C	4.058023	-0.232769	-0.410041
C	0.606761	-0.786916	1.104327
C	3.754365	0.034517	-1.682718
C	-1.753717	-0.390445	1.008554
C	2.410878	-0.248548	-2.284794
C	4.748099	0.664853	-2.610201
C	-2.646402	0.660616	1.652955
C	-2.289620	-0.549632	-0.393834
C	-3.418338	0.152149	-0.579723
C	-3.745670	0.894853	0.642906
C	-1.601469	-1.412320	-1.383974
C	-4.244140	0.246637	-1.816795
C	-3.709916	1.197738	-2.850164
C	-2.569784	1.875211	-2.792868
H	2.959322	-1.916314	0.446212
H	1.833694	0.944262	0.713172
H	4.872090	0.530476	2.679790
H	3.922878	1.575200	1.624873
H	3.405845	1.294861	3.284009
H	3.873757	-1.670600	3.485331
H	2.306821	-0.998454	3.920058
H	2.414228	-2.323181	2.760133
H	5.059475	-0.001469	-0.056259
H	-1.803185	-1.342496	1.541553
H	1.797718	-0.909087	-1.673879
H	2.519495	-0.712290	-3.268155
H	1.850995	0.678500	-2.441299
H	5.691792	0.890855	-2.113528
H	4.355280	1.596135	-3.027571
H	4.961250	0.012528	-3.461031
H	-2.106978	1.596069	1.818666
H	-3.056873	0.346390	2.612950
H	-2.165045	-1.499007	-2.311840
H	-0.615538	-1.008666	-1.635186
H	-1.438362	-2.415006	-0.981328
H	-5.261254	0.552930	-1.554752
H	-4.352765	-0.739327	-2.279468
H	-4.343315	1.312219	-3.725730
H	-2.275834	2.529148	-3.604984
H	-1.887163	1.810436	-1.953488

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	1.336409
O1	C12	1.431798
O2	C10	1.208726
O3	C18	1.212473
C4	C6	1.523207
C4	C8	1.508648
C4	C5	1.488956
C4	C7	1.510011
C5	C6	1.518001
C5	H23	1.088132
C5	C9	1.486599
C6	H24	1.084208
C6	C10	1.472396
C7	H26	1.090012
C7	H25	1.091937
C7	H27	1.091752
C8	H28	1.092124
C8	H29	1.092216
C8	H30	1.087433
C9	H31	1.086999
C9	C11	1.335424
C11	C14	1.498351
C11	C13	1.499193
C12	C16	1.509710
C12	H32	1.092216
C12	C15	1.522126
C13	H33	1.088804
C13	H34	1.092636
C13	H35	1.094249
C14	H36	1.090100
C14	H38	1.093102
C14	H37	1.093522
C15	H40	1.090328
C15	H39	1.092479
C15	C18	1.511111
C16	C19	1.482619
C16	C17	1.342034
C17	C20	1.490377
C17	C18	1.467507
C19	H42	1.094579
C19	H43	1.092752
C19	H41	1.089067
C20	H44	1.094076
C20	C21	1.502611
C20	H45	1.094528
C21	C22	1.327461
C21	H46	1.086700
C22	H47	1.083316
C22	H48	1.083848

Solvation input


CPCM Dielectric	-0.02799203Eh
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	-965.42787625	Eh
Nuclear Repulsion	1832.17000150	Eh
Electronic Energy	-2797.59787775	Eh
One Electron Energy	-4950.33875128	Eh
Two Electron Energy	2152.74087352	Eh
Potential Energy	-1926.40492673	Eh
Kinetic Energy	960.97705048	Eh
Virial Ratio	2.00463156
Dispersion correction	-0.024342183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98555	-19.34561	1.63994
y	0.33119	-0.70307	-0.37189
z	-8.56663	7.77803	-0.78860
μ [Debye]			4.72090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42787625	Eh
Final Single Point Energy	-965.45221843
CPCM Dielectric	-0.02799203	Eh
Nuclear Repulsion	1832.1700015	Eh
Dispersion correction	-0.024342183	Eh

Report data

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