Bioallethrin_CONF15_octanol

Title:	Bioallethrin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453941
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_CONF15_octanol
O	-0.535721	0.159899	0.965246
O	0.502192	-1.826286	0.934446
O	-5.049053	1.088581	1.324001
C	2.975917	-0.098765	1.782894
C	3.047317	-0.366760	0.310674
C	1.771963	0.203590	0.906553
C	3.686495	1.105635	2.353353
C	2.968015	-1.275962	2.727035
C	3.845711	0.459451	-0.615054
C	0.549579	-0.619246	0.937662
C	4.684227	-0.023012	-1.536715
C	-1.837200	-0.434014	1.001798
C	4.917067	-1.497719	-1.739060
C	5.449854	0.892032	-2.442281
C	-2.775743	0.416290	1.845182
C	-2.457657	-0.450189	-0.373332
C	-3.683223	0.098283	-0.371017
C	-3.995040	0.602990	0.971907
C	-1.747691	-1.059240	-1.523371
C	-4.628108	0.229854	-1.524995
C	-4.214715	1.334571	-2.452422
C	-3.929439	1.170131	-3.738327
H	2.979328	-1.418689	0.051107
H	1.594712	1.258924	0.728718
H	4.747256	0.890556	2.498755
H	3.611631	1.987076	1.717660
H	3.267357	1.368697	3.326612
H	3.989257	-1.481143	3.057703
H	2.373029	-1.064070	3.619438
H	2.584691	-2.187962	2.273578
H	3.731622	1.536323	-0.532724
H	-1.769375	-1.453523	1.388352
H	4.032453	-1.998901	-2.140025
H	5.179106	-2.007802	-0.810386
H	5.729009	-1.675743	-2.444503
H	5.223243	1.942056	-2.256399
H	5.229494	0.680179	-3.492263
H	6.527602	0.752248	-2.321181
H	-2.339576	1.396260	2.055258
H	-3.035959	-0.038930	2.800880
H	-0.875686	-0.459803	-1.803153
H	-1.378426	-2.055709	-1.270430
H	-2.385105	-1.141144	-2.402092
H	-5.629970	0.435753	-1.136876
H	-4.691663	-0.712186	-2.074188
H	-4.145487	2.325567	-2.011489
H	-3.632136	2.004495	-4.361644
H	-3.984475	0.199404	-4.218740

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	1.336302
O1	C12	1.431054
O2	C10	1.207974
O3	C18	1.212729
C4	C5	1.498116
C4	C8	1.509058
C4	C6	1.519506
C4	C7	1.510273
C5	H23	1.085611
C5	C6	1.518848
C5	C9	1.475476
C6	H24	1.084792
C6	C10	1.473855
C7	H26	1.089334
C7	H25	1.092069
C7	H27	1.091839
C8	H28	1.092875
C8	H29	1.093293
C8	H30	1.088258
C9	C11	1.336166
C9	H31	1.086024
C11	C14	1.497845
C11	C13	1.506625
C12	H32	1.092439
C12	C16	1.508712
C12	C15	1.521570
C13	H35	1.090226
C13	H34	1.091460
C13	H33	1.092931
C14	H37	1.093573
C14	H38	1.093501
C14	H36	1.090163
C15	C18	1.511341
C15	H39	1.093030
C15	H40	1.090090
C16	C17	1.342698
C16	C19	1.482425
C17	C20	1.497259
C17	C18	1.468129
C19	H41	1.094530
C19	H42	1.092376
C19	H43	1.088648
C20	H44	1.093964
C20	C21	1.500471
C20	H45	1.092287
C21	H46	1.086871
C21	C22	1.327394
C22	H48	1.084498
C22	H47	1.083087

Solvation input


CPCM Dielectric	-0.02760144Eh
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	-965.42817481	Eh
Nuclear Repulsion	1778.71559226	Eh
Electronic Energy	-2744.14376706	Eh
One Electron Energy	-4843.53540032	Eh
Two Electron Energy	2099.39163325	Eh
Potential Energy	-1926.39885006	Eh
Kinetic Energy	960.97067525	Eh
Virial Ratio	2.00463854
Dispersion correction	-0.021984710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.07780	-23.11804	1.95976
y	-0.71574	0.58798	-0.12777
z	-9.10282	8.39055	-0.71227
μ [Debye]			5.31006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42817481	Eh
Final Single Point Energy	-965.45015952
CPCM Dielectric	-0.02760144	Eh
Nuclear Repulsion	1778.71559226	Eh
Dispersion correction	-0.021984710	Eh

Report data

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