Bioallethrin_CONF429_octanol

Title:	Bioallethrin_CONF429_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453994
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_CONF429_octanol
O	-0.282424	-0.083720	0.961375
O	0.172840	0.845809	2.935392
O	-4.147038	2.130742	-0.250114
C	2.672569	-1.058732	1.187365
C	2.501221	0.006967	0.145832
C	1.984123	0.251371	1.542288
C	4.036228	-1.262113	1.800114
C	1.885367	-2.339245	1.058111
C	3.643742	0.817775	-0.350206
C	0.554800	0.367540	1.892057
C	4.376305	0.520672	-1.426930
C	-1.684858	0.005016	1.235179
C	4.144333	-0.694906	-2.270440
C	5.503514	1.401581	-1.872261
C	-2.248760	1.413776	1.084445
C	-2.402005	-0.820096	0.199293
C	-3.372670	-0.121945	-0.409399
C	-3.371949	1.260896	0.085025
C	-2.033411	-2.239343	-0.020978
C	-4.320268	-0.566788	-1.475443
C	-3.761361	-0.250355	-2.832018
C	-4.261180	0.654292	-3.663942
H	1.737308	-0.215728	-0.593519
H	2.587553	0.908762	2.160086
H	3.952240	-1.742278	2.777356
H	4.646514	-1.909035	1.165284
H	4.580353	-0.327558	1.937026
H	1.610174	-2.738304	2.037045
H	0.976249	-2.226907	0.471453
H	2.497011	-3.094730	0.560197
H	3.890821	1.715011	0.210843
H	-1.885128	-0.405978	2.229275
H	3.899545	-0.414365	-3.298712
H	3.342428	-1.331928	-1.899605
H	5.051290	-1.302853	-2.326898
H	5.336962	1.772556	-2.887299
H	6.446538	0.848673	-1.897983
H	5.636216	2.263260	-1.217870
H	-1.505574	2.108299	0.684114
H	-2.615508	1.835039	2.020808
H	-2.806725	-2.784220	-0.560186
H	-1.114090	-2.313474	-0.606633
H	-1.848348	-2.749116	0.926085
H	-5.283752	-0.069895	-1.342072
H	-4.500004	-1.641436	-1.392711
H	-2.869283	-0.802705	-3.114776
H	-3.805033	0.846104	-4.627111
H	-5.144107	1.233476	-3.417997

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	1.431665
O1	C10	1.330695
O2	C10	1.209621
O3	C18	1.212317
C4	C8	1.508677
C4	C7	1.508771
C4	C6	1.521939
C4	C5	1.499955
C5	H23	1.086184
C5	C6	1.509044
C5	C9	1.486209
C6	H24	1.085341
C6	C10	1.476075
C7	H27	1.090050
C7	H25	1.092069
C7	H26	1.092688
C8	H29	1.087788
C8	H28	1.092379
C8	H30	1.092147
C9	H31	1.086672
C9	C11	1.335759
C11	C14	1.498306
C11	C13	1.497648
C12	C15	1.524897
C12	H32	1.094190
C12	C16	1.506044
C13	H33	1.093603
C13	H35	1.093324
C13	H34	1.089205
C14	H38	1.090105
C14	H37	1.093464
C14	H36	1.093464
C15	H39	1.093139
C15	H40	1.090295
C15	C18	1.511213
C16	C17	1.341682
C16	C19	1.482782
C17	C20	1.494081
C17	C18	1.468572
C19	H43	1.091350
C19	H42	1.092538
C19	H41	1.088876
C20	H44	1.092242
C20	C21	1.500934
C20	H45	1.092711
C21	H46	1.086667
C21	C22	1.326764
C22	H48	1.084206
C22	H47	1.082846

Solvation input


CPCM Dielectric	-0.03184069Eh
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	-965.42709969	Eh
Nuclear Repulsion	1810.06492486	Eh
Electronic Energy	-2775.49202455	Eh
One Electron Energy	-4906.00241251	Eh
Two Electron Energy	2130.51038795	Eh
Potential Energy	-1926.41771963	Eh
Kinetic Energy	960.99061994	Eh
Virial Ratio	2.00461657
Dispersion correction	-0.023650879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.25255	-19.60051	1.65204
y	-11.86434	9.35105	-2.51329
z	-10.97301	10.23652	-0.73649
μ [Debye]			7.87067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42709969	Eh
Final Single Point Energy	-965.45075057
CPCM Dielectric	-0.03184069	Eh
Nuclear Repulsion	1810.06492486	Eh
Dispersion correction	-0.023650879	Eh

Report data

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