Bioallethrin_CONF328_octanol

Title:	Bioallethrin_CONF328_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453983
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_CONF328_octanol
O	-0.021181	0.319941	0.622235
O	0.539300	0.027827	2.768912
O	-3.652576	1.989006	-1.518141
C	2.241191	-1.710240	0.075566
C	2.643018	-0.321500	-0.286261
C	2.090518	-0.596634	1.103830
C	3.305764	-2.729988	0.404284
C	1.036288	-2.322295	-0.598235
C	4.058643	0.093492	-0.458507
C	0.805134	-0.064415	1.592082
C	4.490596	1.355942	-0.398661
C	-1.304097	0.872937	0.941204
C	3.594152	2.518620	-0.101297
C	5.927152	1.703366	-0.642598
C	-1.676792	1.907360	-0.111275
C	-2.372892	-0.190959	0.845081
C	-3.316125	0.131792	-0.053923
C	-2.984498	1.416102	-0.684569
C	-2.316014	-1.401740	1.699697
C	-4.520696	-0.648280	-0.472514
C	-4.209646	-1.458582	-1.697576
C	-4.745687	-1.257794	-2.894530
H	1.942095	0.185853	-0.943261
H	2.824922	-0.635144	1.900684
H	3.685659	-3.200350	-0.505294
H	4.154439	-2.300251	0.936561
H	2.893032	-3.520577	1.033970
H	1.363639	-2.907082	-1.460603
H	0.509363	-3.003489	0.073364
H	0.324553	-1.585704	-0.964434
H	4.780022	-0.687008	-0.683122
H	-1.282181	1.301822	1.945131
H	2.591328	2.223555	0.204871
H	3.497749	3.166055	-0.977372
H	4.016383	3.139419	0.692755
H	6.530349	0.825929	-0.876425
H	6.366843	2.193361	0.230347
H	6.024822	2.408820	-1.472303
H	-0.927502	1.973536	-0.903096
H	-1.794831	2.908585	0.305473
H	-3.204404	-2.021574	1.594052
H	-1.451756	-2.020995	1.446847
H	-2.210141	-1.128175	2.751216
H	-5.350334	0.032418	-0.675542
H	-4.839840	-1.309354	0.336497
H	-3.471739	-2.245511	-1.567164
H	-4.471088	-1.870673	-3.743924
H	-5.479974	-0.480329	-3.071219

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	1.432976
O1	C10	1.330838
O2	C10	1.210002
O3	C18	1.212184
C4	C6	1.523203
C4	C7	1.510383
C4	C5	1.490296
C4	C8	1.510103
C5	C6	1.520956
C5	C9	1.485221
C5	H23	1.086439
C6	C10	1.474401
C6	H24	1.084347
C7	H27	1.091734
C7	H26	1.090065
C7	H25	1.092196
C8	H28	1.092160
C8	H29	1.092117
C8	H30	1.087766
C9	C11	1.335644
C9	H31	1.086287
C11	C13	1.497951
C11	C14	1.497966
C12	H32	1.091921
C12	C16	1.511105
C12	C15	1.522053
C13	H35	1.092790
C13	H33	1.089247
C13	H34	1.093606
C14	H38	1.093442
C14	H36	1.090146
C14	H37	1.093369
C15	C18	1.509998
C15	H39	1.092152
C15	H40	1.090900
C16	C17	1.342410
C16	C19	1.483103
C17	C18	1.468722
C17	C20	1.494899
C19	H43	1.091668
C19	H42	1.092864
C19	H41	1.088390
C20	C21	1.501372
C20	H45	1.092415
C20	H44	1.092186
C21	H46	1.086633
C21	C22	1.326784
C22	H48	1.083904
C22	H47	1.082818

Solvation input


CPCM Dielectric	-0.03022909Eh
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	-965.42583331	Eh
Nuclear Repulsion	1830.08088638	Eh
Electronic Energy	-2795.50671969	Eh
One Electron Energy	-4946.03008754	Eh
Two Electron Energy	2150.52336784	Eh
Potential Energy	-1926.41256291	Eh
Kinetic Energy	960.98672960	Eh
Virial Ratio	2.00461932
Dispersion correction	-0.024196942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.92340	-14.76661	1.15679
y	-7.69408	6.64537	-1.04871
z	-4.46945	4.72785	0.25841
μ [Debye]			4.02272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42583331	Eh
Final Single Point Energy	-965.45003025
CPCM Dielectric	-0.03022909	Eh
Nuclear Repulsion	1830.08088638	Eh
Dispersion correction	-0.024196942	Eh

Report data

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