Bioallethrin_CONF273_octanol

Title:	Bioallethrin_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453973
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_CONF273_octanol
O	-0.149996	0.402601	1.564139
O	-0.069292	-0.342617	-0.541787
O	-3.565246	2.233874	-1.124341
C	2.510254	-1.799760	0.561825
C	2.870727	-0.634420	-0.292156
C	1.880473	-0.441072	0.842908
C	3.490062	-2.276250	1.606717
C	1.681766	-2.915375	-0.026036
C	4.200299	0.026240	-0.238299
C	0.475962	-0.142914	0.517860
C	4.423051	1.307169	-0.545014
C	-1.512090	0.811502	1.430288
C	3.339843	2.257576	-0.953914
C	5.800081	1.895452	-0.497353
C	-1.761133	1.977948	0.479007
C	-2.450197	-0.278361	0.975524
C	-3.311681	0.168190	0.048424
C	-2.971787	1.547042	-0.319477
C	-2.384618	-1.629033	1.584546
C	-4.413100	-0.571531	-0.640731
C	-3.920904	-1.137541	-1.942033
C	-4.318972	-0.733685	-3.141611
H	2.397883	-0.635744	-1.271246
H	2.251852	0.058034	1.730879
H	2.969018	-2.804946	2.407150
H	4.211506	-2.970499	1.170671
H	4.049122	-1.459318	2.062970
H	2.337915	-3.679448	-0.446916
H	1.072432	-3.396511	0.741633
H	1.020002	-2.583375	-0.822437
H	5.046802	-0.591884	0.047768
H	-1.780803	1.089856	2.451887
H	3.547531	2.678472	-1.941301
H	3.290604	3.104925	-0.264645
H	2.351977	1.800603	-0.990133
H	5.842249	2.737662	0.198501
H	6.093580	2.288739	-1.474300
H	6.549746	1.166534	-0.189207
H	-0.924355	2.166220	-0.195218
H	-1.962861	2.911835	1.004266
H	-3.294481	-2.200938	1.410106
H	-1.556078	-2.203156	1.160441
H	-2.211611	-1.571398	2.660449
H	-5.256231	0.099954	-0.819547
H	-4.777513	-1.380115	-0.002292
H	-3.167102	-1.916224	-1.860297
H	-3.914838	-1.172330	-4.045655
H	-5.059679	0.047776	-3.268096

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	1.335706
O1	C12	1.428431
O2	C10	1.208319
O3	C18	1.213152
C4	C6	1.523701
C4	C7	1.509591
C4	C5	1.489041
C4	C8	1.508831
C5	C6	1.518669
C5	H23	1.087290
C5	C9	1.485643
C6	H24	1.084215
C6	C10	1.472143
C7	H27	1.089997
C7	H26	1.092062
C7	H25	1.091650
C8	H30	1.087387
C8	H28	1.091549
C8	H29	1.091831
C9	C11	1.335841
C9	H31	1.086498
C11	C14	1.498186
C11	C13	1.497936
C12	C15	1.525632
C12	H32	1.092407
C12	C16	1.508196
C13	H33	1.093262
C13	H35	1.089043
C13	H34	1.093397
C14	H36	1.093302
C14	H38	1.090079
C14	H37	1.093271
C15	H40	1.090292
C15	H39	1.090973
C15	C18	1.512924
C16	C19	1.483079
C16	C17	1.342042
C17	C18	1.467008
C17	C20	1.495074
C19	H43	1.091247
C19	H42	1.093600
C19	H41	1.088740
C20	H45	1.092799
C20	C21	1.502002
C20	H44	1.092583
C21	C22	1.326855
C21	H46	1.086851
C22	H47	1.083065
C22	H48	1.084125

Solvation input


CPCM Dielectric	-0.03128304Eh
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	-965.42558789	Eh
Nuclear Repulsion	1842.53476059	Eh
Electronic Energy	-2807.96034848	Eh
One Electron Energy	-4971.90965526	Eh
Two Electron Energy	2163.94930678	Eh
Potential Energy	-1926.42270312	Eh
Kinetic Energy	960.99711522	Eh
Virial Ratio	2.00460821
Dispersion correction	-0.024172753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70178	-16.23612	1.46566
y	-7.64798	6.53541	-1.11257
z	0.19715	2.05996	2.25711
μ [Debye]			7.40206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42558789	Eh
Final Single Point Energy	-965.44976064
CPCM Dielectric	-0.03128304	Eh
Nuclear Repulsion	1842.53476059	Eh
Dispersion correction	-0.024172753	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License