Bioallethrin_S_CONF20_octanol

Title:	Bioallethrin_S_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454177
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_CONF20_octanol
O	-0.381399	-0.099331	-1.034993
O	0.505696	1.953856	-1.188859
O	-4.824677	-1.364463	-1.086255
C	3.075677	0.363978	-2.053909
C	3.173110	0.732824	-0.615677
C	1.922726	0.026886	-1.117818
C	2.945972	1.460854	-3.081415
C	3.845241	-0.832899	-2.559581
C	4.090794	0.049788	0.330980
C	0.643258	0.754739	-1.125434
C	3.886807	-0.060444	1.646192
C	-1.721229	0.398998	-0.997613
C	4.885578	-0.734732	2.535859
C	2.665938	0.463412	2.337867
C	-2.651060	-0.527840	-1.767401
C	-2.251112	0.393803	0.414094
C	-3.435832	-0.232609	0.498347
C	-3.793661	-0.787646	-0.812564
C	-1.505829	1.047785	1.516706
C	-4.292269	-0.399197	1.714907
C	-3.726957	-1.421731	2.655909
C	-3.399205	-1.181991	3.919446
H	3.010737	1.789652	-0.416583
H	1.835798	-1.024384	-0.868360
H	3.940075	1.754816	-3.424620
H	2.385955	1.121366	-3.955090
H	2.460657	2.354080	-2.695623
H	3.378313	-1.232748	-3.461767
H	4.869559	-0.554334	-2.816135
H	3.893353	-1.641995	-1.830580
H	5.006297	-0.361741	-0.084892
H	-1.751071	1.414897	-1.398210
H	5.256336	-0.048890	3.302233
H	4.433326	-1.575969	3.067974
H	5.743807	-1.111115	1.979086
H	2.941992	1.162731	3.131536
H	1.976456	0.976417	1.668892
H	2.120133	-0.350307	2.823418
H	-2.160447	-1.477273	-1.996521
H	-3.006088	-0.106930	-2.708235
H	-1.083535	2.002450	1.201351
H	-0.670569	0.418962	1.838090
H	-2.135035	1.220074	2.388046
H	-4.406294	0.556747	2.231504
H	-5.293442	-0.708232	1.401099
H	-3.582832	-2.417675	2.246825
H	-2.997543	-1.960226	4.556146
H	-3.527870	-0.203880	4.369514

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	1.336988
O1	C12	1.429991
O2	C10	1.208647
O3	C18	1.212691
C4	C6	1.522890
C4	C5	1.487969
C4	C7	1.508552
C4	C8	1.510115
C5	C6	1.521169
C5	H23	1.087607
C5	C9	1.484871
C6	H24	1.083953
C6	C10	1.472028
C7	H25	1.091991
C7	H27	1.087299
C7	H26	1.091870
C8	H30	1.090135
C8	H28	1.091715
C8	H29	1.092083
C9	C11	1.335494
C9	H31	1.086486
C11	C13	1.497904
C11	C14	1.497785
C12	C16	1.507886
C12	H32	1.092437
C12	C15	1.521903
C13	H33	1.093238
C13	H35	1.090054
C13	H34	1.093324
C14	H36	1.093235
C14	H37	1.089076
C14	H38	1.093527
C15	H40	1.090128
C15	H39	1.092987
C15	C18	1.511539
C16	C19	1.482866
C16	C17	1.342778
C17	C20	1.497082
C17	C18	1.467854
C19	H41	1.090489
C19	H42	1.093785
C19	H43	1.088493
C20	C21	1.500213
C20	H45	1.093767
C20	H44	1.092567
C21	H46	1.086290
C21	C22	1.327186
C22	H48	1.084351
C22	H47	1.082760

Solvation input


CPCM Dielectric	-0.02696037Eh
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	-965.42771159	Eh
Nuclear Repulsion	1809.52307674	Eh
Electronic Energy	-2774.95078833	Eh
One Electron Energy	-4905.00536638	Eh
Two Electron Energy	2130.05457805	Eh
Potential Energy	-1926.41672450	Eh
Kinetic Energy	960.98901291	Eh
Virial Ratio	2.00461889
Dispersion correction	-0.023379166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17213	-19.32874	1.84339
y	-0.15760	0.27807	0.12046
z	9.93041	-9.11208	0.81833
μ [Debye]			5.13561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42771159	Eh
Final Single Point Energy	-965.45109076
CPCM Dielectric	-0.02696037	Eh
Nuclear Repulsion	1809.52307674	Eh
Dispersion correction	-0.023379166	Eh

Report data

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