Bioallethrin_CONF232_octanol

Title:	Bioallethrin_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453965
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_CONF232_octanol
O	-0.157645	0.383365	0.839407
O	0.179835	-0.458297	2.884713
O	-3.669149	2.439001	-1.182777
C	2.207458	-1.466668	0.088192
C	2.600802	-0.018662	0.078588
C	1.927593	-0.600370	1.305591
C	3.266451	-2.526294	0.276964
C	1.095482	-1.911762	-0.830665
C	4.006972	0.426377	0.172869
C	0.575638	-0.227030	1.765519
C	4.625968	1.273371	-0.656568
C	-1.495528	0.799347	1.139269
C	3.990752	1.916388	-1.851798
C	6.058368	1.657852	-0.436749
C	-1.818596	2.053041	0.338774
C	-2.488726	-0.235859	0.667158
C	-3.364655	0.278800	-0.210168
C	-3.046260	1.689211	-0.461580
C	-2.448305	-1.627251	1.178293
C	-4.484488	-0.424521	-0.909482
C	-3.983703	-1.123962	-2.138868
C	-4.041820	-2.434992	-2.336396
H	1.958060	0.602193	-0.534986
H	2.580392	-0.806824	2.147179
H	4.032111	-2.238416	0.996321
H	2.815932	-3.455158	0.632749
H	3.765505	-2.743437	-0.669863
H	0.526643	-2.735952	-0.394512
H	0.398886	-1.117410	-1.089146
H	1.525883	-2.275780	-1.765965
H	4.580930	0.022863	1.002330
H	-1.598761	0.965111	2.213750
H	4.588823	1.733104	-2.747082
H	3.948132	3.001467	-1.731369
H	2.982015	1.567038	-2.057811
H	6.162435	2.740642	-0.328066
H	6.677169	1.375739	-1.292739
H	6.481056	1.189745	0.451848
H	-1.005229	2.325400	-0.337369
H	-2.015804	2.919602	0.971261
H	-1.559266	-2.151313	0.816761
H	-2.402495	-1.640545	2.268961
H	-3.316939	-2.203425	0.863821
H	-5.245277	0.309815	-1.189247
H	-4.965142	-1.141265	-0.240915
H	-3.534955	-0.488944	-2.897668
H	-3.653877	-2.886246	-3.240978
H	-4.478631	-3.106687	-1.606012

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	1.432791
O1	C10	1.329650
O2	C10	1.209438
O3	C18	1.212560
C4	C7	1.509937
C4	C5	1.500511
C4	C8	1.509602
C4	C6	1.520150
C5	C6	1.515629
C5	H23	1.083998
C5	C9	1.477925
C6	H24	1.084915
C6	C10	1.476042
C7	H25	1.089304
C7	H26	1.091943
C7	H27	1.092102
C8	H28	1.092290
C8	H30	1.092035
C8	H29	1.087683
C9	H31	1.086396
C9	C11	1.337356
C11	C14	1.499305
C11	C13	1.498514
C12	C15	1.522141
C12	H32	1.092082
C12	C16	1.510292
C13	H33	1.092161
C13	H34	1.092573
C13	H35	1.087215
C14	H36	1.093195
C14	H38	1.089676
C14	H37	1.093262
C15	H40	1.090806
C15	H39	1.092206
C15	C18	1.509999
C16	C17	1.342321
C16	C19	1.482857
C17	C20	1.495903
C17	C18	1.467598
C19	H42	1.091711
C19	H43	1.088758
C19	H41	1.093497
C20	H44	1.093763
C20	H45	1.091665
C20	C21	1.500464
C21	C22	1.327100
C21	H46	1.086462
C22	H47	1.082774
C22	H48	1.084177

Solvation input


CPCM Dielectric	-0.02949614Eh
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	-965.42716330	Eh
Nuclear Repulsion	1822.31158587	Eh
Electronic Energy	-2787.73874917	Eh
One Electron Energy	-4930.37301408	Eh
Two Electron Energy	2142.63426491	Eh
Potential Energy	-1926.42071394	Eh
Kinetic Energy	960.99355064	Eh
Virial Ratio	2.00461357
Dispersion correction	-0.023688457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06110	-16.87526	1.18584
y	-9.36377	8.30411	-1.05966
z	-8.87045	8.70112	-0.16932
μ [Debye]			4.06509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4271633	Eh
Final Single Point Energy	-965.45085176
CPCM Dielectric	-0.02949614	Eh
Nuclear Repulsion	1822.31158587	Eh
Dispersion correction	-0.023688457	Eh

Report data

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