Bioallethrin_CONF107_octanol

Title:	Bioallethrin_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453926
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_CONF107_octanol
O	-0.578809	0.150862	0.824141
O	0.514559	-1.798387	0.993369
O	-5.050163	1.148901	1.100791
C	2.897209	0.178772	1.650851
C	3.038052	-0.378188	0.265714
C	1.723921	0.245358	0.687398
C	3.547671	1.499286	1.984852
C	2.880252	-0.781576	2.813972
C	3.839549	0.288186	-0.782705
C	0.525999	-0.598699	0.852849
C	4.843946	-0.256582	-1.476314
C	-1.863906	-0.464975	0.958975
C	5.346030	-1.656723	-1.292018
C	5.557440	0.527694	-2.536325
C	-2.804959	0.462341	1.714586
C	-2.502784	-0.649318	-0.396026
C	-3.723936	-0.095091	-0.450013
C	-4.014974	0.584238	0.818133
C	-1.800509	-1.384311	-1.474614
C	-4.680072	-0.080888	-1.591718
C	-4.498574	1.072735	-2.535617
C	-3.541264	1.990918	-2.488330
H	3.017514	-1.462300	0.224166
H	1.518331	1.236952	0.298494
H	3.074520	1.949281	2.859950
H	4.604797	1.355950	2.218821
H	3.484886	2.221396	1.171479
H	2.263476	-0.399721	3.630602
H	2.513597	-1.771382	2.550573
H	3.894079	-0.903919	3.200761
H	3.573851	1.317883	-1.004749
H	-1.763330	-1.430369	1.460045
H	4.916402	-2.169066	-0.433212
H	6.431479	-1.658944	-1.165164
H	5.141133	-2.262706	-2.178928
H	6.620936	0.628697	-2.303296
H	5.143744	1.528811	-2.659020
H	5.501982	0.020960	-3.503823
H	-2.362275	1.451057	1.857476
H	-3.082840	0.085308	2.699305
H	-2.420703	-1.505028	-2.360872
H	-0.894344	-0.853728	-1.777506
H	-1.487687	-2.373426	-1.134311
H	-5.705473	-0.058052	-1.209924
H	-4.608597	-1.011693	-2.162327
H	-5.238802	1.127250	-3.328363
H	-3.496560	2.781391	-3.226677
H	-2.769713	1.996128	-1.727362

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	1.335390
O1	C12	1.431401
O2	C10	1.207944
O3	C18	1.212582
C4	C6	1.519632
C4	C7	1.509442
C4	C8	1.508445
C4	C5	1.499548
C5	H23	1.085102
C5	C6	1.514453
C5	C9	1.478389
C6	H24	1.084791
C6	C10	1.474728
C7	H27	1.089477
C7	H26	1.092155
C7	H25	1.091863
C8	H30	1.091979
C8	H28	1.092296
C8	H29	1.087902
C9	H31	1.086359
C9	C11	1.336667
C11	C13	1.498816
C11	C14	1.499262
C12	H32	1.092324
C12	C16	1.509362
C12	C15	1.521987
C13	H35	1.093530
C13	H34	1.092839
C13	H33	1.088404
C14	H38	1.093575
C14	H37	1.090153
C14	H36	1.093402
C15	C18	1.510835
C15	H39	1.092678
C15	H40	1.090433
C16	C17	1.342123
C16	C19	1.482146
C17	C20	1.489258
C17	C18	1.467782
C19	H42	1.092885
C19	H43	1.091793
C19	H41	1.088424
C20	H44	1.094411
C20	H45	1.094121
C20	C21	1.501577
C21	C22	1.327305
C21	H46	1.085981
C22	H47	1.082591
C22	H48	1.083693

Solvation input


CPCM Dielectric	-0.02939436Eh
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	-965.42988897	Eh
Nuclear Repulsion	1788.22569987	Eh
Electronic Energy	-2753.65558884	Eh
One Electron Energy	-4862.61781338	Eh
Two Electron Energy	2108.96222454	Eh
Potential Energy	-1926.41649874	Eh
Kinetic Energy	960.98660978	Eh
Virial Ratio	2.00462366
Dispersion correction	-0.022452461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.78490	-23.94552	1.83938
y	0.01244	-0.35712	-0.34468
z	-7.40686	6.64502	-0.76185
μ [Debye]			5.13578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42988897	Eh
Final Single Point Energy	-965.45234143
CPCM Dielectric	-0.02939436	Eh
Nuclear Repulsion	1788.22569987	Eh
Dispersion correction	-0.022452461	Eh

Report data

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