Bioallethrin_CONF77_octanol

Title:	Bioallethrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454005
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_CONF77_octanol
O	-0.492727	0.114348	0.920227
O	0.594347	-1.842567	1.003457
O	-4.938176	1.167852	0.897462
C	3.002937	-0.018700	1.839432
C	3.115522	-0.350787	0.383478
C	1.813353	0.216844	0.925231
C	3.673679	1.225177	2.371839
C	2.994910	-1.150874	2.836908
C	3.908825	0.449498	-0.568223
C	0.611209	-0.635307	0.956117
C	4.696382	-0.056497	-1.521905
C	-1.780585	-0.511436	0.941282
C	4.877307	-1.536438	-1.736108
C	5.450573	0.837545	-2.457536
C	-2.772278	0.388125	1.665219
C	-2.326467	-0.650040	-0.460268
C	-3.531809	-0.072048	-0.583056
C	-3.902194	0.576765	0.680864
C	-1.565339	-1.377267	-1.504270
C	-4.412701	0.008706	-1.788274
C	-4.143270	1.270494	-2.554535
C	-5.004932	2.269351	-2.696515
H	3.072763	-1.413990	0.169856
H	1.617202	1.258453	0.695734
H	3.594807	2.076083	1.696320
H	3.226031	1.521255	3.322528
H	4.735126	1.040424	2.550051
H	2.635151	-2.088743	2.420607
H	4.010722	-1.324199	3.197790
H	2.378070	-0.906944	3.704576
H	3.828913	1.529310	-0.485772
H	-1.708614	-1.493722	1.413632
H	5.147031	-2.059455	-0.817270
H	5.664810	-1.736249	-2.462835
H	3.967622	-2.007053	-2.116514
H	5.182885	0.631295	-3.497695
H	6.528187	0.669233	-2.379420
H	5.259767	1.893497	-2.264963
H	-2.334188	1.359299	1.906341
H	-3.138587	-0.042772	2.597731
H	-1.292837	-2.377457	-1.162819
H	-2.128253	-1.473126	-2.430871
H	-0.632570	-0.858755	-1.739324
H	-5.460185	-0.025445	-1.480535
H	-4.241412	-0.856711	-2.432992
H	-3.154356	1.350226	-2.997467
H	-4.748165	3.158472	-3.258574
H	-5.998780	2.234783	-2.265091

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	1.334895
O1	C12	1.432001
O2	C10	1.208305
O3	C18	1.212253
C4	C6	1.518669
C4	C7	1.510160
C4	C8	1.508920
C4	C5	1.497584
C5	H23	1.085294
C5	C6	1.520311
C5	C9	1.474965
C6	H24	1.084478
C6	C10	1.473861
C7	H25	1.089306
C7	H27	1.092045
C7	H26	1.091724
C8	H29	1.091857
C8	H30	1.092173
C8	H28	1.087351
C9	H31	1.085900
C9	C11	1.336333
C11	C13	1.506268
C11	C14	1.497839
C12	C16	1.510477
C12	H32	1.092328
C12	C15	1.522087
C13	H34	1.090054
C13	H33	1.091128
C13	H35	1.092572
C14	H38	1.090195
C14	H37	1.093473
C14	H36	1.093676
C15	H39	1.092356
C15	C18	1.510381
C15	H40	1.090611
C16	C19	1.482604
C16	C17	1.342386
C17	C20	1.495006
C17	C18	1.468209
C19	H43	1.092778
C19	H41	1.091433
C19	H42	1.088417
C20	H44	1.092288
C20	C21	1.500619
C20	H45	1.092679
C21	H46	1.086507
C21	C22	1.326776
C22	H47	1.082763
C22	H48	1.084000

Solvation input


CPCM Dielectric	-0.02916234Eh
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	-965.42860999	Eh
Nuclear Repulsion	1779.27936034	Eh
Electronic Energy	-2744.70797034	Eh
One Electron Energy	-4844.77609528	Eh
Two Electron Energy	2100.06812494	Eh
Potential Energy	-1926.42295957	Eh
Kinetic Energy	960.99434958	Eh
Virial Ratio	2.00461424
Dispersion correction	-0.021880401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.89900	-21.94037	1.95863
y	-0.09151	-0.27653	-0.36804
z	-7.38547	6.75705	-0.62842
μ [Debye]			5.31144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42860999	Eh
Final Single Point Energy	-965.4504904
CPCM Dielectric	-0.02916234	Eh
Nuclear Repulsion	1779.27936034	Eh
Dispersion correction	-0.021880401	Eh

Report data

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