Bioallethrin_CONF16_octanol

Title:	Bioallethrin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453944
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_CONF16_octanol
O	-0.434405	0.058926	1.004335
O	0.546342	-1.820681	0.279375
O	-4.952848	0.961566	1.444548
C	3.018520	-0.633496	1.816503
C	3.162067	-0.391917	0.345959
C	1.876536	0.013126	1.050611
C	3.740379	0.264351	2.792584
C	2.910908	-2.057331	2.304551
C	4.034066	0.649018	-0.230008
C	0.628391	-0.704687	0.735008
C	4.784843	0.490764	-1.324501
C	-1.749312	-0.437405	0.737292
C	4.835778	-0.797223	-2.104803
C	5.622540	1.611871	-1.858757
C	-2.725338	0.061795	1.792375
C	-2.274453	0.108578	-0.568419
C	-3.480620	0.679055	-0.417443
C	-3.880541	0.618087	0.993694
C	-1.511487	-0.065737	-1.827031
C	-4.368779	1.248018	-1.480584
C	-5.066990	0.168460	-2.253423
C	-4.993636	0.019056	-3.570181
H	3.060566	-1.289029	-0.255934
H	1.748012	1.073285	1.239338
H	3.738067	1.311518	2.492376
H	3.275809	0.207097	3.778894
H	4.781307	-0.047906	2.900225
H	2.301053	-2.118076	3.208454
H	2.487901	-2.735493	1.567231
H	3.905165	-2.431581	2.556533
H	4.047107	1.612772	0.270097
H	-1.733440	-1.529000	0.698958
H	5.045611	-1.660024	-1.470737
H	5.611467	-0.763675	-2.870020
H	3.892155	-0.999254	-2.617415
H	6.680506	1.336546	-1.882724
H	5.524544	2.521573	-1.266056
H	5.345263	1.850628	-2.889490
H	-2.287348	0.865371	2.389924
H	-3.055615	-0.716167	2.480877
H	-1.357838	-1.126832	-2.036296
H	-2.018803	0.377696	-2.681118
H	-0.520201	0.387434	-1.754658
H	-3.794596	1.881096	-2.160363
H	-5.114443	1.892836	-1.006625
H	-5.665662	-0.525111	-1.669605
H	-5.521850	-0.777809	-4.078388
H	-4.407897	0.688159	-4.190734

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	1.430607
O1	C10	1.336105
O2	C10	1.208212
O3	C18	1.212885
C4	C5	1.497153
C4	C8	1.508999
C4	C6	1.519486
C4	C7	1.509948
C5	H23	1.085075
C5	C9	1.475014
C5	C6	1.520916
C6	H24	1.084469
C6	C10	1.474017
C7	H27	1.092072
C7	H25	1.089353
C7	H26	1.091747
C8	H30	1.091836
C8	H28	1.092087
C8	H29	1.087419
C9	H31	1.085862
C9	C11	1.336647
C11	C14	1.498014
C11	C13	1.506777
C12	C16	1.509553
C12	H32	1.092383
C12	C15	1.521521
C13	H34	1.090127
C13	H33	1.091098
C13	H35	1.092709
C14	H37	1.090163
C14	H36	1.093467
C14	H38	1.093754
C15	H40	1.090111
C15	C18	1.510578
C15	H39	1.092993
C16	C17	1.342787
C16	C19	1.482095
C17	C20	1.497603
C17	C18	1.467979
C19	H41	1.092393
C19	H43	1.092360
C19	H42	1.087873
C20	H45	1.093820
C20	H44	1.092050
C20	C21	1.500075
C21	H46	1.086413
C21	C22	1.327235
C22	H47	1.082718
C22	H48	1.084378

Solvation input


CPCM Dielectric	-0.02781813Eh
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	-965.42855168	Eh
Nuclear Repulsion	1774.14744234	Eh
Electronic Energy	-2739.57599403	Eh
One Electron Energy	-4834.37172388	Eh
Two Electron Energy	2094.79572985	Eh
Potential Energy	-1926.40799322	Eh
Kinetic Energy	960.97944153	Eh
Virial Ratio	2.00462977
Dispersion correction	-0.021903080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.00468	-21.96217	2.04251
y	-0.40852	0.63491	0.22639
z	-8.43283	7.80260	-0.63023
μ [Debye]			5.46357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42855168	Eh
Final Single Point Energy	-965.45045476
CPCM Dielectric	-0.02781813	Eh
Nuclear Repulsion	1774.14744234	Eh
Dispersion correction	-0.021903080	Eh

Report data

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