Bioallethrin_S_CONF332_octanol

Title:	Bioallethrin_S_CONF332_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454205
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_CONF332_octanol
O	-0.093362	-0.325769	-0.675435
O	0.409314	0.133281	-2.807563
O	-3.704115	-2.279170	1.314303
C	2.147185	1.733956	-0.077710
C	2.549131	0.333492	0.243291
C	1.994671	0.652010	-1.137455
C	0.941104	2.317694	0.618080
C	3.204150	2.770240	-0.376764
C	3.958877	-0.096879	0.403896
C	0.703642	0.141076	-1.634365
C	4.354176	-1.363816	0.561092
C	-1.385191	-0.850136	-1.002882
C	5.795825	-1.709520	0.776991
C	3.417903	-2.533292	0.544071
C	-1.723305	-1.992411	-0.056208
C	-2.449630	0.192058	-0.756235
C	-3.381016	-0.241614	0.107164
C	-3.039300	-1.592708	0.568161
C	-2.403415	1.506608	-1.440331
C	-4.575832	0.488748	0.613802
C	-4.302057	1.357698	1.808246
C	-3.120267	1.591708	2.365557
H	1.845566	-0.186612	0.885484
H	2.724717	0.716669	-1.936692
H	0.418373	3.028428	-0.025367
H	0.226530	1.565874	0.946708
H	1.264145	2.862567	1.507706
H	3.596530	3.201166	0.546833
H	4.045228	2.369241	-0.942049
H	2.778606	3.585836	-0.964595
H	4.716780	0.680760	0.419142
H	-1.401367	-1.171098	-2.046498
H	6.164085	-2.371893	-0.011185
H	6.434391	-0.826349	0.800039
H	5.932925	-2.247611	1.718924
H	3.768069	-3.292819	-0.159689
H	3.380476	-3.018095	1.523658
H	2.399092	-2.270193	0.262799
H	-0.969840	-2.104933	0.726840
H	-1.810054	-2.954397	-0.562729
H	-3.294119	2.100954	-1.245003
H	-2.301662	1.380655	-2.519926
H	-1.540797	2.089567	-1.108646
H	-5.010160	1.109803	-0.175535
H	-5.360065	-0.227068	0.878015
H	-5.182480	1.833062	2.230357
H	-3.034125	2.243637	3.225592
H	-2.199844	1.151380	2.000371

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	1.432133
O1	C10	1.331430
O2	C10	1.209580
O3	C18	1.212410
C4	C5	1.491946
C4	C7	1.509803
C4	C6	1.522146
C4	C8	1.510130
C5	C6	1.521624
C5	C9	1.482699
C5	H23	1.085322
C6	C10	1.474696
C6	H24	1.084402
C7	H25	1.091977
C7	H27	1.092097
C7	H26	1.088047
C8	H30	1.091710
C8	H29	1.089844
C8	H28	1.092104
C9	C11	1.336451
C9	H31	1.085989
C11	C13	1.498157
C11	C14	1.498189
C12	C15	1.521613
C12	H32	1.091976
C12	C16	1.509978
C13	H34	1.090087
C13	H35	1.093424
C13	H33	1.093423
C14	H36	1.093058
C14	H38	1.089179
C14	H37	1.093629
C15	C18	1.510444
C15	H39	1.092490
C15	H40	1.090645
C16	C17	1.342017
C16	C19	1.482621
C17	C20	1.489193
C17	C18	1.467904
C19	H43	1.092687
C19	H42	1.091670
C19	H41	1.088464
C20	H44	1.094259
C20	C21	1.502239
C20	H45	1.094177
C21	C22	1.327397
C21	H46	1.085953
C22	H47	1.082632
C22	H48	1.083710

Solvation input


CPCM Dielectric	-0.03026631Eh
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	-965.42575331	Eh
Nuclear Repulsion	1847.59194803	Eh
Electronic Energy	-2813.01770133	Eh
One Electron Energy	-4980.91773891	Eh
Two Electron Energy	2167.90003758	Eh
Potential Energy	-1926.41414470	Eh
Kinetic Energy	960.98839139	Eh
Virial Ratio	2.00461750
Dispersion correction	-0.025063212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.79323	-15.79751	0.99573
y	8.45700	-7.27437	1.18263
z	5.82445	-5.87696	-0.05251
μ [Debye]			3.93186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42575331	Eh
Final Single Point Energy	-965.45081652
CPCM Dielectric	-0.03026631	Eh
Nuclear Repulsion	1847.59194803	Eh
Dispersion correction	-0.025063212	Eh

Report data

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