Bioallethrin_S_CONF78_octanol

Title:	Bioallethrin_S_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454225
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_S_CONF78_octanol
O	-0.400927	-0.067010	-0.977888
O	0.450977	1.991769	-1.219949
O	-4.747256	-1.539673	-0.849403
C	3.048007	0.396802	-1.995716
C	3.141729	0.837573	-0.576664
C	1.900899	0.095679	-1.039960
C	2.897236	1.437411	-3.077548
C	3.833144	-0.813422	-2.441459
C	4.067219	0.199109	0.395638
C	0.609379	0.799980	-1.096668
C	3.782813	-0.046949	1.677047
C	-1.751879	0.404315	-0.992732
C	4.779353	-0.693401	2.590132
C	2.461375	0.279594	2.304100
C	-2.649976	-0.628771	-1.658368
C	-2.282358	0.531232	0.414573
C	-3.421257	-0.158593	0.582807
C	-3.754208	-0.871271	-0.656047
C	-1.578194	1.353698	1.426893
C	-4.256192	-0.260698	1.813023
C	-3.747459	-1.233649	2.837753
C	-2.619797	-1.931487	2.782012
H	2.978948	1.903531	-0.430883
H	1.827933	-0.942175	-0.735172
H	2.304815	1.058086	-3.912714
H	2.435158	2.356768	-2.726282
H	3.882235	1.698615	-3.469532
H	3.890831	-1.583631	-1.672347
H	3.373630	-1.263437	-3.323636
H	4.854014	-0.534603	-2.710192
H	5.053901	-0.065483	0.024308
H	-1.804423	1.369319	-1.501893
H	5.029936	-0.036820	3.427470
H	4.371624	-1.608595	3.028188
H	5.705085	-0.950668	2.075192
H	2.604111	0.786383	3.261576
H	1.836905	0.918334	1.681706
H	1.898374	-0.633260	2.519993
H	-2.116453	-1.565505	-1.836010
H	-3.053969	-0.297018	-2.615192
H	-2.146351	1.439385	2.351424
H	-1.380291	2.358096	1.047167
H	-0.608455	0.913907	1.677246
H	-4.352995	0.720307	2.288540
H	-5.276107	-0.546376	1.538992
H	-4.390213	-1.347116	3.706320
H	-2.347463	-2.604465	3.585760
H	-1.930827	-1.871985	1.947527

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	1.336600
O1	C12	1.430887
O2	C10	1.208574
O3	C18	1.212556
C4	C6	1.523155
C4	C5	1.488883
C4	C7	1.508628
C4	C8	1.509890
C5	C6	1.518127
C5	H23	1.088125
C5	C9	1.486452
C6	H24	1.084141
C6	C10	1.472168
C7	H27	1.091834
C7	H26	1.087254
C7	H25	1.091949
C8	H28	1.089992
C8	H29	1.091743
C8	H30	1.091848
C9	C11	1.335455
C9	H31	1.086939
C11	C13	1.498238
C11	C14	1.498674
C12	C16	1.509312
C12	H32	1.092355
C12	C15	1.522142
C13	H33	1.093172
C13	H35	1.090105
C13	H34	1.093488
C14	H36	1.092689
C14	H37	1.088727
C14	H38	1.094021
C15	H40	1.090313
C15	H39	1.092554
C15	C18	1.510888
C16	C17	1.342107
C16	C19	1.482258
C17	C20	1.490293
C17	C18	1.467490
C19	H42	1.091867
C19	H43	1.093840
C19	H41	1.088532
C20	C21	1.501837
C20	H45	1.094044
C20	H44	1.094467
C21	C22	1.327293
C21	H46	1.086470
C22	H48	1.083783
C22	H47	1.083086

Solvation input


CPCM Dielectric	-0.02800958Eh
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	-965.42792045	Eh
Nuclear Repulsion	1829.85090921	Eh
Electronic Energy	-2795.27882967	Eh
One Electron Energy	-4945.69286751	Eh
Two Electron Energy	2150.41403784	Eh
Potential Energy	-1926.41406072	Eh
Kinetic Energy	960.98614026	Eh
Virial Ratio	2.00462211
Dispersion correction	-0.024248459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07080	-19.41060	1.66020
y	-0.47957	0.82915	0.34958
z	8.60793	-7.79730	0.81063
μ [Debye]			4.77937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42792045	Eh
Final Single Point Energy	-965.45216891
CPCM Dielectric	-0.02800958	Eh
Nuclear Repulsion	1829.85090921	Eh
Dispersion correction	-0.024248459	Eh

Report data

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